N-{[4-benzyl-5-({2-[5-(2,3-dimethoxyphenyl)-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-benzyl-5-({2-[5-(2,3-dimethoxyphenyl)-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-benzyl-5-({2-[5-(2,3-dimethoxyphenyl)-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: | A0071005 |
| Compound Name: | N-{[4-benzyl-5-({2-[5-(2,3-dimethoxyphenyl)-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: | 697.79 |
| Molecular Formula: | C34 H31 N7 O6 S2 |
| Smiles: | COc1cccc(C2CC(c3cccs3)=NN2C(CSc2nnc(CNC(c3ccc(cc3)[N+]([O-])=O)=O)n2Cc2ccccc2)=O)c1OC |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.5049 |
| logD: | 5.5048 |
| logSw: | -5.5379 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 125.998 |
| InChI Key: | JPEDLMZMKMCGHT-HHHXNRCGSA-N |