N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
Chemical Structure Depiction of
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
Compound characteristics
| Compound ID: | A0070530 |
| Compound Name: | N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide |
| Molecular Weight: | 635.72 |
| Molecular Formula: | C29 H29 N7 O6 S2 |
| Smiles: | Cc1c(cccc1[N+]([O-])=O)C(NCc1nnc(n1C)SCC(N1C(CC(c2cccs2)=N1)c1cccc(c1OC)OC)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.3392 |
| logD: | 4.339 |
| logSw: | -4.5155 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 126.779 |
| InChI Key: | MXTOXFONGSPYJS-JOCHJYFZSA-N |