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

• ChemBase编号: 84496
• 分子式: C13H12ClN5O2
• 平均质量: 305.71968
• 单一同位素质量: 305.06795233
• SMILES: n1c(cc(cc1Cl)C(=O)NNC(=N)c1ncccc1)OC
• Canonical SMILES: COc1nc(Cl)cc(c1)C(=O)NNC(=N)c1ccccn1
• InChI: InChI=1S/C13H12ClN5O2/c1-21-11-7-8(6-10(14)17-11)13(20)19-18-12(15)9-4-2-3-5-16-9/h2-7H,1H3,(H2,15,18)(H,19,20)
• InChIKey: FMVGJSYCPUEXJX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00204820
• PubChem SID: 162071612
• PubChem CID: 9582376

理论计算性质

• Acid pKa: 12.499532
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.58545953
• LogD (pH = 7.4): 1.4020798
• Log P: 1.4347863
• 摩尔折射率: 99.7167 cm^3
• 极化性: 29.203844 Å^3
• 极化表面积: 99.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true