5-(1H-imidazol-2-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-phenyl-1H-imidazole

• ChemBase编号: 649979
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(n(cnc1c1ccccc1)Cc1n(cnc1)CC(C)C)c1ncc[nH]1
• Canonical SMILES: CC(Cn1cncc1Cn1cnc(c1c1ncc[nH]1)c1ccccc1)C
• InChI: InChI=1S/C20H22N6/c1-15(2)11-25-13-21-10-17(25)12-26-14-24-18(16-6-4-3-5-7-16)19(26)20-22-8-9-23-20/h3-10,13-15H,11-12H2,1-2H3,(H,22,23)
• InChIKey: WCKSHQVCSOCFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-2-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(1H-imidazol-2-yl)-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-4-phenylimidazole
• 别名: 3'-[(1-isobutyl-1H-imidazol-5-yl)methyl]-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.017958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0266764
• LogD (pH = 7.4): 2.8429062
• Log P: 2.9318123
• 摩尔折射率: 112.6934 cm^3
• 极化性: 40.66935 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.14
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6