2-(2-bromo-4,5-diphenyl-1H-imidazol-1-yl)ethan-1-ol

• ChemBase编号: 124446
• 分子式: C17H15BrN2O
• 平均质量: 343.2178
• 单一同位素质量: 342.03677511
• SMILES: n1c(c(n(c1Br)CCO)c1ccccc1)c1ccccc1
• Canonical SMILES: OCCn1c(Br)nc(c1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H15BrN2O/c18-17-19-15(13-7-3-1-4-8-13)16(20(17)11-12-21)14-9-5-2-6-10-14/h1-10,21H,11-12H2
• InChIKey: RYQGPATZUNAAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-bromo-4,5-diphenyl-1H-imidazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(2-bromo-4,5-diphenylimidazol-1-yl)ethanol
• 别名: 2-(2-bromo-4,5-diphenyl-1H-imidazol-1-yl)ethanol

登记号

• PubChem SID: 162218799
• PubChem CID: 12423966

理论计算性质

• Acid pKa: 15.449628
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0504217
• LogD (pH = 7.4): 4.05269
• Log P: 4.052719
• 摩尔折射率: 87.6045 cm^3
• 极化性: 36.00415 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true