2,6-dichloro-N'-(2-chloro-6-methylphenyl)pyridine-4-carbohydrazide

• ChemBase编号: 86488
• 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(cccc1C)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)NNc1c(C)cccc1Cl
• InChI: InChI=1S/C13H10Cl3N3O/c1-7-3-2-4-9(14)12(7)18-19-13(20)8-5-10(15)17-11(16)6-8/h2-6,18H,1H3,(H,19,20)
• InChIKey: NOWLJXVDOCJOPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N'-(2-chloro-6-methylphenyl)pyridine-4-carbohydrazide
• IUPAC传统名: 2,6-dichloro-N'-(2-chloro-6-methylphenyl)pyridine-4-carbohydrazide
• 别名: N'4-(2-chloro-6-methylphenyl)-2,6-dichloropyridine-4-carbohydrazide

登记号

• MDL号: MFCD00114059
• PubChem SID: 162073604
• PubChem CID: 2799056

理论计算性质

• Acid pKa: 12.498026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4743266
• LogD (pH = 7.4): 4.4743233
• Log P: 4.4743266
• 摩尔折射率: 84.2383 cm^3
• 极化性: 30.617037 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