2,5-dimethoxy-N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 550564
• 分子式: C19H22N4O4S2
• 平均质量: 434.53238
• 单一同位素质量: 434.1082472
• SMILES: n1(c(nnc1SC)CNS(=O)(=O)c1cc(ccc1OC)OC)c1c(C)cccc1
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)NCc1nnc(n1c1ccccc1C)SC)OC
• InChI: InChI=1S/C19H22N4O4S2/c1-13-7-5-6-8-15(13)23-18(21-22-19(23)28-4)12-20-29(24,25)17-11-14(26-2)9-10-16(17)27-3/h5-11,20H,12H2,1-4H3
• InChIKey: HQJKDEHLYJWRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethoxy-N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 2,5-dimethoxy-N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
• 别名: 2,5-dimethoxy-N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.408637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9137888
• LogD (pH = 7.4): 2.9100995
• Log P: 2.913851
• 摩尔折射率: 125.4166 cm^3
• 极化性: 44.97549 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.97
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4