2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)-N'-[(4-chlorophenyl)methylidene]acetohydrazide

• ChemBase编号: 82653
• 分子式: C12H8BrCl3N4O
• 平均质量: 410.48112
• 单一同位素质量: 407.89470594
• SMILES: n1(c(nc(c1Cl)Cl)Br)CC(=O)N/N=C/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=N/NC(=O)Cn1c(Br)nc(c1Cl)Cl
• InChI: InChI=1S/C12H8BrCl3N4O/c13-12-18-10(15)11(16)20(12)6-9(21)19-17-5-7-1-3-8(14)4-2-7/h1-5H,6H2,(H,19,21)
• InChIKey: JHGPOEIWWKCWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)-N'-[(4-chlorophenyl)methylidene]acetohydrazide
• IUPAC传统名: 2-(2-bromo-4,5-dichloroimidazol-1-yl)-N'-[(4-chlorophenyl)methylidene]acetohydrazide
• 别名: N'1-(4-chlorobenzylidene)-2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)ethanohydrazide

登记号

• MDL号: MFCD00174537
• PubChem SID: 162069772
• PubChem CID: 9582228

理论计算性质

• Acid pKa: 11.661939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7001195
• LogD (pH = 7.4): 3.700109
• Log P: 3.7001302
• 摩尔折射率: 88.017 cm^3
• 极化性: 33.166817 Å^3
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true