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

• ChemBase编号: 79270
• 分子式: C16H16Cl4N4O2
• 平均质量: 438.13584
• 单一同位素质量: 436.00273649
• SMILES: n1(c2ccc(cc2Cl)Cl)c(=O)c(c(cn1)N(NC(=O)C(CCl)(C)C)C)Cl
• Canonical SMILES: ClCC(C(=O)NN(c1cnn(c(=O)c1Cl)c1ccc(cc1Cl)Cl)C)(C)C
• InChI: InChI=1S/C16H16Cl4N4O2/c1-16(2,8-17)15(26)22-23(3)12-7-21-24(14(25)13(12)20)11-5-4-9(18)6-10(11)19/h4-7H,8H2,1-3H3,(H,22,26)
• InChIKey: TYAZBYMWMQDEBW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00111072
• PubChem SID: 162044033
• PubChem CID: 2774919

理论计算性质

• Acid pKa: 8.989576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6512291
• LogD (pH = 7.4): 3.6415935
• Log P: 3.6513536
• 摩尔折射率: 104.8296 cm^3
• 极化性: 39.689648 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