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

• ChemBase编号: 458986
• 分子式: C18H17F3N4O2S2
• 平均质量: 442.4783896
• 单一同位素质量: 442.07450246
• SMILES: n1(c(nnc1SC)CNS(=O)(=O)c1c(C(F)(F)F)cccc1)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNS(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O2S2/c1-12-7-3-5-9-14(12)25-16(23-24-17(25)28-2)11-22-29(26,27)15-10-6-4-8-13(15)18(19,20)21/h3-10,22H,11H2,1-2H3
• InChIKey: PWCYOJZTZBHGST-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}-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzenesulfonamide
• 别名: N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.865801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1068616
• LogD (pH = 7.4): 4.094123
• Log P: 4.107042
• 摩尔折射率: 118.4639 cm^3
• 极化性: 41.008137 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.81
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4