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

• ChemBase编号: 412352
• 分子式: C19H17F3N4OS
• 平均质量: 406.4246896
• 单一同位素质量: 406.10751684
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H17F3N4OS/c1-12-7-3-6-10-15(12)26-16(24-25-18(26)28-2)11-23-17(27)13-8-4-5-9-14(13)19(20,21)22/h3-10H,11H2,1-2H3,(H,23,27)
• InChIKey: VNHDOQORPUQUML-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)benzamide
• IUPAC传统名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide
• 别名: N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.974552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3516364
• LogD (pH = 7.4): 4.351651
• Log P: 4.3516517
• 摩尔折射率: 115.3844 cm^3
• 极化性: 38.503395 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.77
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4