2-(4-chloro-3-fluorophenyl)-6-methylpyridine-3-carboxamide

• ChemBase编号: 770918
• 分子式: C13H10ClFN2O
• 平均质量: 264.6827032
• 单一同位素质量: 264.04656885
• SMILES: c1(c(nc(cc1)C)c1cc(c(cc1)Cl)F)C(=O)N
• Canonical SMILES: Cc1ccc(c(n1)c1ccc(c(c1)F)Cl)C(=O)N
• InChI: InChI=1S/C13H10ClFN2O/c1-7-2-4-9(13(16)18)12(17-7)8-3-5-10(14)11(15)6-8/h2-6H,1H3,(H2,16,18)
• InChIKey: MYCZZTAZTRPNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-fluorophenyl)-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-(4-chloro-3-fluorophenyl)-6-methylpyridine-3-carboxamide
• 别名: 2-(4-chloro-3-fluorophenyl)-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.47876
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.503474
• LogD (pH = 7.4): 2.517228
• Log P: 2.5174062
• 摩尔折射率: 67.3564 cm^3
• 极化性: 26.541887 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: 2.81
• LOG S: -3.53
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2