3-{3-[7-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]pyrrolidine-1-carbonyl}benzoic acid
Chemical Structure Depiction of
3-{3-[7-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]pyrrolidine-1-carbonyl}benzoic acid
3-{3-[7-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]pyrrolidine-1-carbonyl}benzoic acid
Compound characteristics
| Compound ID: | S841-0039 |
| Compound Name: | 3-{3-[7-(2-hydroxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]pyrrolidine-1-carbonyl}benzoic acid |
| Molecular Weight: | 399.45 |
| Molecular Formula: | C20 H25 N5 O4 |
| Smiles: | C1CN(CC1c1nnc2CCN(CCn12)CCO)C(c1cccc(c1)C(O)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 0.1641 |
| logD: | -3.5967 |
| logSw: | -1.3402 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 91.064 |
| InChI Key: | PHIIYJIZFVJMEW-MRXNPFEDSA-N |