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

• ChemBase编号: 79271
• 分子式: C17H20Cl2N4O2
• 平均质量: 383.2723
• 单一同位素质量: 382.09633126
• SMILES: n1(c2ccc(cc2)C)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(cc1)C)C)(C)C
• InChI: InChI=1S/C17H20Cl2N4O2/c1-11-5-7-12(8-6-11)23-15(24)14(19)13(9-20-23)22(4)21-16(25)17(2,3)10-18/h5-9H,10H2,1-4H3,(H,21,25)
• InChIKey: UPKQEFUAYWOTCK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00111175
• PubChem SID: 162044034
• PubChem CID: 2774921

理论计算性质

• Acid pKa: 9.73532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9566634
• LogD (pH = 7.4): 2.9549124
• Log P: 2.9566858
• 摩尔折射率: 100.2612 cm^3
• 极化性: 37.541927 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