2,6-difluoro-N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 451983
• 分子式: C17H16F2N4O2S2
• 平均质量: 410.4613464
• 单一同位素质量: 410.06827421
• SMILES: n1(c(nnc1SC)CNS(=O)(=O)c1c(F)cccc1F)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNS(=O)(=O)c1c(F)cccc1F
• InChI: InChI=1S/C17H16F2N4O2S2/c1-11-6-3-4-9-14(11)23-15(21-22-17(23)26-2)10-20-27(24,25)16-12(18)7-5-8-13(16)19/h3-9,20H,10H2,1-2H3
• InChIKey: ZFILHDYILNJUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 2,6-difluoro-N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
• 别名: 2,6-difluoro-N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.2848153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5083249
• LogD (pH = 7.4): 3.2123647
• Log P: 3.5145974
• 摩尔折射率: 112.923 cm^3
• 极化性: 39.33436 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: 2.92
• LOG S: -4.57
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4