2-{5-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-1H-imidazol-1-yl}-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 339473
• 分子式: C24H20FN3O
• 平均质量: 385.4335032
• 单一同位素质量: 385.1590405
• SMILES: c1(n(cnc1c1ccccc1)CC(c1cnccc1)O)/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/c1n(cnc1c1ccccc1)CC(c1cccnc1)O
• InChI: InChI=1S/C24H20FN3O/c25-21-11-8-18(9-12-21)10-13-22-24(19-5-2-1-3-6-19)27-17-28(22)16-23(29)20-7-4-14-26-15-20/h1-15,17,23,29H,16H2/b13-10+
• InChIKey: TZCMMPHFGDIUEI-JLHYYAGUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenyl-1H-imidazol-1-yl}-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-{5-[(E)-2-(4-fluorophenyl)ethenyl]-4-phenylimidazol-1-yl}-1-(pyridin-3-yl)ethanol
• 别名: 2-{5-[(E)-2-(4-fluorophenyl)vinyl]-4-phenyl-1H-imidazol-1-yl}-1-pyridin-3-ylethanol

理论计算性质

JChem

• Acid pKa: 13.765013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0242667
• LogD (pH = 7.4): 4.3834915
• Log P: 4.3905373
• 摩尔折射率: 112.6406 cm^3
• 极化性: 43.858604 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: 3.77
• LOG S: -3.93
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6