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

• ChemBase编号: 547122
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: n1(c(nnc1SC)CNS(=O)(=O)c1ccccc1)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H18N4O2S2/c1-13-8-6-7-11-15(13)21-16(19-20-17(21)24-2)12-18-25(22,23)14-9-4-3-5-10-14/h3-11,18H,12H2,1-2H3
• InChIKey: ZAKFPFZIFCHBHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.16126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2291706
• LogD (pH = 7.4): 3.2285273
• Log P: 3.2291937
• 摩尔折射率: 112.4902 cm^3
• 极化性: 39.91508 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.21
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4