N-{[5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
Chemical Structure Depiction of
N-{[5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
N-{[5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
Compound characteristics
| Compound ID: | A0070326 |
| Compound Name: | N-{[5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-methoxyphenyl)-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)F)N(C(CSc2nnc(CNC(c3ccc(cc3)[N+]([O-])=O)=O)n2c2ccccc2OC)=O)N=1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.3665 |
| logD: | 5.3665 |
| logSw: | -5.3846 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 125.249 |
| InChI Key: | GDRGEDGISLNCKO-PMERELPUSA-N |