7-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2,6-dimethylheptan-2-ol

• ChemBase编号: 862357
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1c(c(n(c1)CCc1nc[nH]c1)CC(CCCC(O)(C)C)C)c1ccccc1
• Canonical SMILES: CC(Cc1n(cnc1c1ccccc1)CCc1c[nH]cn1)CCCC(O)(C)C
• InChI: InChI=1S/C23H32N4O/c1-18(8-7-12-23(2,3)28)14-21-22(19-9-5-4-6-10-19)26-17-27(21)13-11-20-15-24-16-25-20/h4-6,9-10,15-18,28H,7-8,11-14H2,1-3H3,(H,24,25)
• InChIKey: BWDLJCGMEFGYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2,6-dimethylheptan-2-ol
• IUPAC传统名: 7-{3-[2-(1H-imidazol-4-yl)ethyl]-5-phenylimidazol-4-yl}-2,6-dimethylheptan-2-ol
• 别名: 7-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2,6-dimethylheptan-2-ol

理论计算性质

JChem

• Acid pKa: 14.435734
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6290715
• LogD (pH = 7.4): 3.9902706
• Log P: 4.0838656
• 摩尔折射率: 114.0303 cm^3
• 极化性: 45.17626 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.98
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 10