2-chloro-6-methyl-N'-(pyridine-2-carboximidoyl)pyridine-4-carbohydrazide

• ChemBase编号: 84495
• 分子式: C13H12ClN5O
• 平均质量: 289.72028
• 单一同位素质量: 289.07303771
• SMILES: n1c(cc(cc1C)C(=O)NNC(=N)c1ccccn1)Cl
• Canonical SMILES: Cc1nc(Cl)cc(c1)C(=O)NNC(=N)c1ccccn1
• InChI: InChI=1S/C13H12ClN5O/c1-8-6-9(7-11(14)17-8)13(20)19-18-12(15)10-4-2-3-5-16-10/h2-7H,1H3,(H2,15,18)(H,19,20)
• InChIKey: RSJISCBBDYBMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methyl-N'-(pyridine-2-carboximidoyl)pyridine-4-carbohydrazide
• IUPAC传统名: 2-chloro-6-methyl-N'-(pyridine-2-carboximidoyl)pyridine-4-carbohydrazide
• 别名: N'4-imino(2-pyridyl)methyl-2-chloro-6-methylpyridine-4-carbohydrazide

登记号

• MDL号: MFCD00179785
• PubChem SID: 162071611
• PubChem CID: 9582375

理论计算性质

• Acid pKa: 12.974791
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.27973804
• LogD (pH = 7.4): 1.0966394
• Log P: 1.1293702
• 摩尔折射率: 97.5315 cm^3
• 极化性: 28.403793 Å^3
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true