2-[5-(2,2-dimethylpropyl)-4-phenyl-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 368510
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(n(cnc1c1ccccc1)CC(c1cnccc1)O)CC(C)(C)C
• Canonical SMILES: OC(c1cccnc1)Cn1cnc(c1CC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C21H25N3O/c1-21(2,3)12-18-20(16-8-5-4-6-9-16)23-15-24(18)14-19(25)17-10-7-11-22-13-17/h4-11,13,15,19,25H,12,14H2,1-3H3
• InChIKey: DJGHQQCRKUJOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,2-dimethylpropyl)-4-phenyl-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-[5-(2,2-dimethylpropyl)-4-phenylimidazol-1-yl]-1-(pyridin-3-yl)ethanol
• 别名: 2-[5-(2,2-dimethylpropyl)-4-phenyl-1H-imidazol-1-yl]-1-pyridin-3-ylethanol

理论计算性质

JChem

• Acid pKa: 13.767613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0946422
• LogD (pH = 7.4): 3.7195992
• Log P: 3.7417119
• 摩尔折射率: 100.3903 cm^3
• 极化性: 40.186295 Å^3
• 极化表面积: 50.94 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: 3.16
• LOG S: -3.05
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6