3-chloro-N'-(5-chloro-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl)-N',2,2-trimethylpropanehydrazide

• ChemBase编号: 79269
• 分子式: C16H18Cl2N4O2
• 平均质量: 369.24572
• 单一同位素质量: 368.0806812
• SMILES: n1(c2ccccc2)c(=O)c(c(cn1)N(NC(=O)C(CCl)(C)C)C)Cl
• Canonical SMILES: ClCC(C(=O)NN(c1cnn(c(=O)c1Cl)c1ccccc1)C)(C)C
• InChI: InChI=1S/C16H18Cl2N4O2/c1-16(2,10-17)15(24)20-21(3)12-9-19-22(14(23)13(12)18)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,20,24)
• InChIKey: QQYLNYFPHILDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N'-(5-chloro-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl)-N',2,2-trimethylpropanehydrazide
• IUPAC传统名: 3-chloro-N'-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N',2,2-trimethylpropanehydrazide
• 别名: N'1-(5-chloro-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl)-N'1,2,2-trimethyl-3-chloropropanohydrazide

登记号

• MDL号: MFCD00110988
• PubChem SID: 162044032
• PubChem CID: 2774918

理论计算性质

• Acid pKa: 9.777294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.443244
• LogD (pH = 7.4): 2.441654
• Log P: 2.4432642
• 摩尔折射率: 95.22 cm^3
• 极化性: 35.787132 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true