N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
Chemical Structure Depiction of
N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
Compound characteristics
| Compound ID: | A0070324 |
| Compound Name: | N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide |
| Molecular Weight: | 695.73 |
| Molecular Formula: | C35 H30 F N7 O6 S |
| Smiles: | COc1ccc(cc1)C1CC(c2ccc(cc2)OC)=NN1C(CSc1nnc(CNC(c2ccc(cc2)[N+]([O-])=O)=O)n1c1ccc(cc1)F)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.5721 |
| logD: | 5.572 |
| logSw: | -5.4216 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 125.463 |
| InChI Key: | KFFHLQPYLCWLMU-HKBQPEDESA-N |