2-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]-3,5-dimethylpyridin-4-ol

• ChemBase编号: 431957
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n1(c(c(nc1)c1ccccc1)C1CC1)Cc1c(c(c(cn1)C)O)C
• Canonical SMILES: Cc1cnc(c(c1O)C)Cn1cnc(c1C1CC1)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c1-13-10-21-17(14(2)20(13)24)11-23-12-22-18(19(23)16-8-9-16)15-6-4-3-5-7-15/h3-7,10,12,16H,8-9,11H2,1-2H3,(H,21,24)
• InChIKey: YHNURCTWAZLZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]-3,5-dimethylpyridin-4-ol
• IUPAC传统名: 2-[(5-cyclopropyl-4-phenylimidazol-1-yl)methyl]-3,5-dimethylpyridin-4-ol
• 别名: 2-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]-3,5-dimethylpyridin-4-ol

理论计算性质

JChem

• Acid pKa: 11.392846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4976861
• LogD (pH = 7.4): 4.028708
• Log P: 4.046408
• 摩尔折射率: 95.0136 cm^3
• 极化性: 37.431675 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.76
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4