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

• ChemBase编号: 794758
• 分子式: C23H20FN3O2
• 平均质量: 389.4222032
• 单一同位素质量: 389.15395512
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(cc(cc1)OC)F)CC(c1cnccc1)O
• Canonical SMILES: COc1ccc(c(c1)F)c1n(cnc1c1ccccc1)CC(c1cccnc1)O
• InChI: InChI=1S/C23H20FN3O2/c1-29-18-9-10-19(20(24)12-18)23-22(16-6-3-2-4-7-16)26-15-27(23)14-21(28)17-8-5-11-25-13-17/h2-13,15,21,28H,14H2,1H3
• InChIKey: AUDCWMORMAVYED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.763856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3370163
• LogD (pH = 7.4): 3.5371988
• Log P: 3.5402505
• 摩尔折射率: 108.7852 cm^3
• 极化性: 44.1341 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.36
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6