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

• ChemBase编号: 380879
• 分子式: C18H19ClN4O2S2
• 平均质量: 422.95206
• 单一同位素质量: 422.06379555
• SMILES: n1(c(nnc1SC)CNS(=O)(=O)c1c(c(Cl)ccc1)C)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNS(=O)(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C18H19ClN4O2S2/c1-12-7-4-5-9-15(12)23-17(21-22-18(23)26-3)11-20-27(24,25)16-10-6-8-14(19)13(16)2/h4-10,20H,11H2,1-3H3
• InChIKey: CCYVBTFJLUKEAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.685023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.34662
• LogD (pH = 7.4): 4.3446693
• Log P: 4.3466597
• 摩尔折射率: 122.3362 cm^3
• 极化性: 43.56446 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: 3.76
• LOG S: -4.9
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4