3-{3-[7-(2-phenylethyl)-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-phenylethyl)-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-phenylethyl)-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: | S841-0193 |
| Compound Name: | 3-{3-[7-(2-phenylethyl)-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: | 459.55 |
| Molecular Formula: | C26 H29 N5 O3 |
| Smiles: | C1CN(CC1c1nnc2CCN(CCc3ccccc3)CCn12)C(c1cccc(c1)C(O)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.3771 |
| logD: | -1.3837 |
| logSw: | -2.3023 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 74.137 |
| InChI Key: | AFKWGMDLXXDARN-JOCHJYFZSA-N |