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

• ChemBase编号: 82652
• 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/c1c(cccc1)Cl
• Canonical SMILES: O=C(Cn1c(Br)nc(c1Cl)Cl)N/N=C/c1ccccc1Cl
• InChI: InChI=1S/C12H8BrCl3N4O/c13-12-18-10(15)11(16)20(12)6-9(21)19-17-5-7-3-1-2-4-8(7)14/h1-5H,6H2,(H,19,21)
• InChIKey: DPGAKLQVICDZAG-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'-[(2-chlorophenyl)methylidene]acetohydrazide
• IUPAC传统名: 2-(2-bromo-4,5-dichloroimidazol-1-yl)-N'-[(2-chlorophenyl)methylidene]acetohydrazide
• 别名: N'1-(2-chlorobenzylidene)-2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)ethanohydrazide

登记号

• MDL号: MFCD00113893
• PubChem SID: 162069771
• PubChem CID: 9582227

理论计算性质

• Acid pKa: 11.656253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7001204
• LogD (pH = 7.4): 3.7001088
• Log P: 3.7001302
• 摩尔折射率: 88.017 cm^3
• 极化性: 33.175594 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