2-chloro-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide

• ChemBase编号: 86818
• 分子式: C13H10Cl2N2O
• 平均质量: 281.1373
• 单一同位素质量: 280.01701831
• SMILES: N(c1ccc(cc1C)Cl)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C)NC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C13H10Cl2N2O/c1-8-6-10(14)2-3-11(8)17-13(18)9-4-5-16-12(15)7-9/h2-7H,1H3,(H,17,18)
• InChIKey: MXNLCYXASKTZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide
• 别名: N4-(4-chloro-2-methylphenyl)-2-chloroisonicotinamide

登记号

• MDL号: MFCD00278152
• PubChem SID: 162073934
• PubChem CID: 2800363

理论计算性质

• Acid pKa: 11.425149
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7891457
• LogD (pH = 7.4): 3.789107
• Log P: 3.7891462
• 摩尔折射率: 75.1467 cm^3
• 极化性: 27.630787 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