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

• ChemBase编号: 364672
• 分子式: C18H17F3N4O3S2
• 平均质量: 458.4777896
• 单一同位素质量: 458.06941708
• SMILES: n1(c(nnc1SC)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNS(=O)(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H17F3N4O3S2/c1-12-5-3-4-6-15(12)25-16(23-24-17(25)29-2)11-22-30(26,27)14-9-7-13(8-10-14)28-18(19,20)21/h3-10,22H,11H2,1-2H3
• InChIKey: JIHVEKKCHWGUBU-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}-4-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC传统名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-4-(trifluoromethoxy)benzenesulfonamide
• 别名: N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-4-(trifluoromethoxy)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.271678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.660284
• LogD (pH = 7.4): 4.659788
• Log P: 4.660305
• 摩尔折射率: 115.5605 cm^3
• 极化性: 41.76187 Å^3
• 极化表面积: 86.11 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: 7
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.33
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5