N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
Chemical Structure Depiction of
N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
Compound characteristics
| Compound ID: | A0071038 |
| Compound Name: | N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide |
| Molecular Weight: | 669.76 |
| Molecular Formula: | C33 H28 F N7 O4 S2 |
| Smiles: | C(Cn1c(CNC(c2ccc(cc2)[N+]([O-])=O)=O)nnc1SCC(N1C(CC(c2cccs2)=N1)c1ccc(cc1)F)=O)c1ccccc1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.7997 |
| logD: | 5.7996 |
| logSw: | -5.9961 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 110.629 |
| InChI Key: | KPBQKVBSCJQEPF-MUUNZHRXSA-N |