6-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylheptan-2-ol

• ChemBase编号: 743838
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n(cnc1c1ccccc1)C(CCCC(O)(C)C)C)c1ncc[nH]1
• Canonical SMILES: CC(n1cnc(c1c1ncc[nH]1)c1ccccc1)CCCC(O)(C)C
• InChI: InChI=1S/C20H26N4O/c1-15(8-7-11-20(2,3)25)24-14-23-17(16-9-5-4-6-10-16)18(24)19-21-12-13-22-19/h4-6,9-10,12-15,25H,7-8,11H2,1-3H3,(H,21,22)
• InChIKey: YBUBQICMWGAXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylheptan-2-ol
• IUPAC传统名: 6-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]-2-methylheptan-2-ol
• 别名: 2-methyl-6-(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)heptan-2-ol

理论计算性质

JChem

• Acid pKa: 12.0215645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.011936
• LogD (pH = 7.4): 3.3754776
• Log P: 3.3833447
• 摩尔折射率: 110.4867 cm^3
• 极化性: 40.494976 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.15
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 7