S637-0416 Screening compound: N~4~-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-4-carboxamide

S637-0416 Screening compound: N~4~-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-4-carboxamide
S637-0416 Screening compound: N~4~-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S637-0416
N~4~-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-4-carboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S637-0416

Molecular Formula

C14H18N6O (C14 H18 N6 O)

Compound Name

N~4~-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-4-carboxamide

IUPAC name

N-{3-cyclopropyl-5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}-1H-pyrazole-4-carboxamide

SMILES

O=C(c1c[nH]nc1)NC1CCn2c(C3CC3)nnc2CC1

InChI

InChI=1S/C14H18N6O/c21-14(10-7-15-16-8-10)17-11-3-4-12-18-19-13(9-1-2-9)20(12)6-5-11/h7-9,11H,1-6H2,(H,15,16)(H,17,21)/t11-/m0/s1

InChI Key

PGYLAJTVCIPMTO-NSHDSACASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

286.34

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.504

Distribution Coefficient, logD

0.348

Water Solubility, LogSw

-1.13

Polar Surface Area

74.353

Acid Dissociation Constant (pKa)

10.01

Base Dissociation Constant (pKb)

7.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.14

S637-0416 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S637-0416 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S637-0416?
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What is the minimum amount of S637-0416 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S637-0416
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S637-0416
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S637-0416 available by request