2-chloro-N'-(2,4-dichlorophenyl)-6-methylpyridine-4-carbohydrazide

• ChemBase编号: 84488
• 分子式: C13H10Cl3N3O
• 平均质量: 330.597
• 单一同位素质量: 328.988945
• SMILES: n1c(cc(cc1Cl)C(=O)NNc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)NNC(=O)c1cc(C)nc(c1)Cl
• InChI: InChI=1S/C13H10Cl3N3O/c1-7-4-8(5-12(16)17-7)13(20)19-18-11-3-2-9(14)6-10(11)15/h2-6,18H,1H3,(H,19,20)
• InChIKey: NLKIQSMKJUFSNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-(2,4-dichlorophenyl)-6-methylpyridine-4-carbohydrazide
• IUPAC传统名: 2-chloro-N'-(2,4-dichlorophenyl)-6-methylpyridine-4-carbohydrazide
• 别名: 2-chloro-N'-(2,4-dichlorophenyl)-6-methylisonicotinohydrazide

登记号

• MDL号: MFCD02180566
• PubChem SID: 162071604
• PubChem CID: 2782133

理论计算性质

• Acid pKa: 12.942609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8720965
• LogD (pH = 7.4): 3.872097
• Log P: 3.8720982
• 摩尔折射率: 82.7273 cm^3
• 极化性: 30.544632 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true