N-methyl-2-(3,4,5-trifluorophenyl)pyridine-4-carboxamide

• ChemBase编号: 325847
• 分子式: C13H9F3N2O
• 平均质量: 266.2185696
• 单一同位素质量: 266.06669758
• SMILES: c1(c(cc(c2cc(C(=O)NC)ccn2)cc1F)F)F
• Canonical SMILES: CNC(=O)c1ccnc(c1)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C13H9F3N2O/c1-17-13(19)7-2-3-18-11(6-7)8-4-9(14)12(16)10(15)5-8/h2-6H,1H3,(H,17,19)
• InChIKey: ZZBIEALQTVOLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3,4,5-trifluorophenyl)pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-(3,4,5-trifluorophenyl)pyridine-4-carboxamide
• 别名: N-methyl-2-(3,4,5-trifluorophenyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.346863
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2905266
• LogD (pH = 7.4): 2.2910643
• Log P: 2.2910712
• 摩尔折射率: 63.2896 cm^3
• 极化性: 24.14509 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.29
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2