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

• ChemBase编号: 597873
• 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)c1cnccc1)CC(Cc1ccccc1)O
• Canonical SMILES: OC(Cn1cnc(c1c1cccnc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H21N3O/c27-21(14-18-8-3-1-4-9-18)16-26-17-25-22(19-10-5-2-6-11-19)23(26)20-12-7-13-24-15-20/h1-13,15,17,21,27H,14,16H2
• InChIKey: LVFZLWISMVOCKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.680792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6413589
• LogD (pH = 7.4): 3.8405921
• Log P: 3.843881
• 摩尔折射率: 106.8606 cm^3
• 极化性: 43.8659 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: 3.22
• LOG S: -4.54
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6