N-{[5-({2-[5-(4-methoxyphenyl)-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}-2-methyl-3-nitrobenzamide
Chemical Structure Depiction of
N-{[5-({2-[5-(4-methoxyphenyl)-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}-2-methyl-3-nitrobenzamide
N-{[5-({2-[5-(4-methoxyphenyl)-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}-2-methyl-3-nitrobenzamide
Compound characteristics
Compound ID: | A0071057 |
Compound Name: | N-{[5-({2-[5-(4-methoxyphenyl)-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}-2-methyl-3-nitrobenzamide |
Molecular Weight: | 695.82 |
Molecular Formula: | C35 H33 N7 O5 S2 |
Smiles: | Cc1c(cccc1[N+]([O-])=O)C(NCc1nnc(n1CCc1ccccc1)SCC(N1C(CC(c2cccs2)=N1)c1ccc(cc1)OC)=O)=O |
Stereo: | RACEMIC MIXTURE |
logP: | 6.3659 |
logD: | 6.3658 |
logSw: | -5.6704 |
Hydrogen bond acceptors count: | 13 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 117.872 |
InChI Key: | LOERNWFLPWNXES-SSEXGKCCSA-N |