N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 432873
• 分子式: C19H16F4N4OS
• 平均质量: 424.4151528
• 单一同位素质量: 424.09809503
• SMILES: n1(c(nnc1CNC(=O)Cc1cc(C(F)(F)F)ccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F4N4OS/c1-29-18-26-25-16(27(18)15-7-5-14(20)6-8-15)11-24-17(28)10-12-3-2-4-13(9-12)19(21,22)23/h2-9H,10-11H2,1H3,(H,24,28)
• InChIKey: KZEFNHDLEMFROJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.191572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9610815
• LogD (pH = 7.4): 3.9610353
• Log P: 3.9610975
• 摩尔折射率: 114.611 cm^3
• 极化性: 38.552055 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -6.93
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5