3-{1-[1-(5-methylpyridin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenol

• ChemBase编号: 393939
• 分子式: C23H21N3O
• 平均质量: 355.43234
• 单一同位素质量: 355.16846231
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(O)ccc1)C(c1ncc(cc1)C)C
• Canonical SMILES: Oc1cccc(c1)c1n(cnc1c1ccccc1)C(c1ccc(cn1)C)C
• InChI: InChI=1S/C23H21N3O/c1-16-11-12-21(24-14-16)17(2)26-15-25-22(18-7-4-3-5-8-18)23(26)19-9-6-10-20(27)13-19/h3-15,17,27H,1-2H3
• InChIKey: WDJHKJHQYRULQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(5-methylpyridin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenol
• IUPAC传统名: 3-{3-[1-(5-methylpyridin-2-yl)ethyl]-5-phenylimidazol-4-yl}phenol
• 别名: 3-{1-[1-(5-methylpyridin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.675863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6651335
• LogD (pH = 7.4): 5.0370264
• Log P: 5.045647
• 摩尔折射率: 107.1369 cm^3
• 极化性: 43.84589 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -3.49
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4