4-chloro-N-(2H3)methylpyridine-2-carboxamide

• ChemBase编号: 164627
• 分子式: C7H7ClN2O
• 平均质量: 170.59628
• 单一同位素质量: 170.02469053
• SMILES: Clc1ccnc(c1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(Cl)ccn1
• InChI: InChI=1S/C7H7ClN2O/c1-9-7(11)6-4-5(8)2-3-10-6/h2-4H,1H3,(H,9,11)
• InChIKey: BGVBBMZMEKXUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(^2H₃)methylpyridine-2-carboxamide
• IUPAC传统名: 4-chloro-N-(^2H₃)methylpyridine-2-carboxamide
• 别名: 4-Chloro-N-(methyld3)-2-pyridinecarboxamide; 4-Chloro-N-(methyl-d3)picolinamide; 4-Chloropyridine-2-carboxylic Acid (Methyl-d3)amide; N-(Methyl-d3)-4-chloro-2-pyridinecarboxamide; 4-Chloro-N-(methyl-d3)pyridine-2-carboxamide

登记号

• PubChem SID: 162258762
• PubChem CID: 46781005

理论计算性质

• Acid pKa: 14.075273
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.81978303
• LogD (pH = 7.4): 0.81978464
• Log P: 0.81978476
• 摩尔折射率: 42.309 cm^3
• 极化性: 16.043518 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Off-White Solid