2-chloro-N'-(5-chloro-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)-N'-methylpyridine-3-carbohydrazide

• ChemBase编号: 79108
• 分子式: C12H11Cl2N5O2
• 平均质量: 328.15404
• 单一同位素质量: 327.02897998
• SMILES: n1cc(c(c(=O)n1C)Cl)N(NC(=O)c1cccnc1Cl)C
• Canonical SMILES: CN(c1cnn(c(=O)c1Cl)C)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C12H11Cl2N5O2/c1-18(8-6-16-19(2)12(21)9(8)13)17-11(20)7-4-3-5-15-10(7)14/h3-6H,1-2H3,(H,17,20)
• InChIKey: WAFVXBAIMYCPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-(5-chloro-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)-N'-methylpyridine-3-carbohydrazide
• IUPAC传统名: 2-chloro-N'-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-N'-methylpyridine-3-carbohydrazide
• 别名: N'3-(5-chloro-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)-N'3-methyl-2-chloropyridine-3-carbohydrazide

登记号

• MDL号: MFCD00117720
• PubChem SID: 162043871
• PubChem CID: 2774697

理论计算性质

• Acid pKa: 11.860793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37267214
• LogD (pH = 7.4): 0.37265927
• Log P: 0.3726726
• 摩尔折射率: 81.294 cm^3
• 极化性: 29.416065 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true