N-{[4-(2,5-dimethylphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-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-(2,5-dimethylphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
N-{[4-(2,5-dimethylphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
Compound characteristics
| Compound ID: | A0070336 |
| Compound Name: | N-{[4-(2,5-dimethylphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide |
| Molecular Weight: | 669.76 |
| Molecular Formula: | C33 H28 F N7 O4 S2 |
| Smiles: | Cc1ccc(C)c(c1)n1c(CNC(c2ccc(cc2)[N+]([O-])=O)=O)nnc1SCC(N1C(CC(c2cccs2)=N1)c1ccc(cc1)F)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.3772 |
| logD: | 6.3772 |
| logSw: | -5.4639 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 111.093 |
| InChI Key: | CMBKOIAYFDLUMJ-MUUNZHRXSA-N |