N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide
Chemical Structure Depiction of
N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide
N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide
Compound characteristics
Compound ID: | A0070561 |
Compound Name: | N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide |
Molecular Weight: | 679.59 |
Molecular Formula: | C31 H31 Br N6 O5 S |
Smiles: | Cn1c(CNC(c2cc(cc(c2)OC)OC)=O)nnc1SCC(N1C(CC(c2ccc(cc2)[Br])=N1)c1ccc(cc1)OC)=O |
Stereo: | RACEMIC MIXTURE |
logP: | 5.1616 |
logD: | 5.1616 |
logSw: | -5.0359 |
Hydrogen bond acceptors count: | 11 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 99.964 |
InChI Key: | JHNBCICWTRKNAP-HHHXNRCGSA-N |