2-(2-fluoro-5-methylphenyl)pyridine-4-carboxamide

• ChemBase编号: 619282
• 分子式: C13H11FN2O
• 平均质量: 230.2376432
• 单一同位素质量: 230.0855412
• SMILES: c1(c2cc(C(=O)N)ccn2)c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)c1nccc(c1)C(=O)N)F
• InChI: InChI=1S/C13H11FN2O/c1-8-2-3-11(14)10(6-8)12-7-9(13(15)17)4-5-16-12/h2-7H,1H3,(H2,15,17)
• InChIKey: FBRIIHYOBQOMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methylphenyl)pyridine-4-carboxamide
• IUPAC传统名: 2-(2-fluoro-5-methylphenyl)pyridine-4-carboxamide
• 别名: 2-(2-fluoro-5-methylphenyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.926441
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.295312
• LogD (pH = 7.4): 2.2954116
• Log P: 2.2954128
• 摩尔折射率: 63.0013 cm^3
• 极化性: 24.628164 Å^3
• 极化表面积: 55.98 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: 2.59
• LOG S: -3.09
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2