N-{[4-benzyl-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
Chemical Structure Depiction of
N-{[4-benzyl-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
N-{[4-benzyl-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
Compound characteristics
| Compound ID: | A0070979 |
| Compound Name: | N-{[4-benzyl-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide |
| Molecular Weight: | 681.79 |
| Molecular Formula: | C34 H31 N7 O5 S2 |
| Smiles: | Cc1c(cccc1[N+]([O-])=O)C(NCc1nnc(n1Cc1ccccc1)SCC(N1C(CC(c2cccs2)=N1)c1ccc(cc1)OC)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.2165 |
| logD: | 6.2163 |
| logSw: | -5.6283 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 117.893 |
| InChI Key: | OGAZNZFNZIVABP-GDLZYMKVSA-N |