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

• ChemBase编号: 414344
• 分子式: C14H14F4N4O
• 平均质量: 330.2807728
• 单一同位素质量: 330.11037397
• SMILES: n1(c(nnc1)CCC(=O)NCc1cc(C(F)(F)F)ccc1F)C
• Canonical SMILES: O=C(CCc1nncn1C)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C14H14F4N4O/c1-22-8-20-21-12(22)4-5-13(23)19-7-9-6-10(14(16,17)18)2-3-11(9)15/h2-3,6,8H,4-5,7H2,1H3,(H,19,23)
• InChIKey: FTXQVIZXWPQSEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.949807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2275108
• LogD (pH = 7.4): 1.2276814
• Log P: 1.2276846
• 摩尔折射率: 76.9813 cm^3
• 极化性: 27.221838 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.43
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6