N-{[4-benzyl-5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
Chemical Structure Depiction of
N-{[4-benzyl-5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
N-{[4-benzyl-5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
Compound characteristics
| Compound ID: | A0070987 |
| Compound Name: | N-{[4-benzyl-5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide |
| Molecular Weight: | 691.77 |
| Molecular Formula: | C36 H33 N7 O6 S |
| Smiles: | COc1ccc(cc1)C1CC(c2ccc(cc2)OC)=NN1C(CSc1nnc(CNC(c2ccc(cc2)[N+]([O-])=O)=O)n1Cc1ccccc1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.749 |
| logD: | 5.749 |
| logSw: | -5.5079 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 124.72 |
| InChI Key: | VHJWCJZMRRFNBG-YTTGMZPUSA-N |