2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)-N'-(2,2-dimethylpropylidene)acetohydrazide

• ChemBase编号: 82655
• 分子式: C10H13BrCl2N4O
• 平均质量: 356.04642
• 单一同位素质量: 353.96497842
• SMILES: n1(c(nc(c1Cl)Cl)Br)CC(=O)N/N=C/C(C)(C)C
• Canonical SMILES: O=C(Cn1c(Br)nc(c1Cl)Cl)N/N=C/C(C)(C)C
• InChI: InChI=1S/C10H13BrCl2N4O/c1-10(2,3)5-14-16-6(18)4-17-8(13)7(12)15-9(17)11/h5H,4H2,1-3H3,(H,16,18)
• InChIKey: OXGRICBCIGYSFJ-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'-(2,2-dimethylpropylidene)acetohydrazide
• IUPAC传统名: 2-(2-bromo-4,5-dichloroimidazol-1-yl)-N'-(2,2-dimethylpropylidene)acetohydrazide
• 别名: N'1-(2,2-dimethylpropylidene)-2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)ethanohydrazide

登记号

• MDL号: MFCD00174539
• PubChem SID: 162069774
• PubChem CID: 9582230

理论计算性质

• Acid pKa: 11.738781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8278995
• LogD (pH = 7.4): 2.827894
• Log P: 2.8279119
• 摩尔折射率: 75.9909 cm^3
• 极化性: 29.050186 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