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

• ChemBase编号: 315825
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(OC)ccc1)CC(c1cnccc1)O
• Canonical SMILES: COc1cccc(c1)c1n(cnc1c1ccccc1)CC(c1cccnc1)O
• InChI: InChI=1S/C23H21N3O2/c1-28-20-11-5-9-18(13-20)23-22(17-7-3-2-4-8-17)25-16-26(23)15-21(27)19-10-6-12-24-14-19/h2-14,16,21,27H,15H2,1H3
• InChIKey: MUBIEDLKVRKVFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.764426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1152894
• LogD (pH = 7.4): 3.3928065
• Log P: 3.3975484
• 摩尔折射率: 108.5688 cm^3
• 极化性: 44.55428 Å^3
• 极化表面积: 60.17 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.04
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6