4-[1-(1-hydroxy-2-methylpropan-2-yl)-4-phenyl-1H-imidazol-5-yl]benzonitrile

• ChemBase编号: 628979
• 分子式: C20H19N3O
• 平均质量: 317.38436
• 单一同位素质量: 317.15281224
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C#N)cc1)C(CO)(C)C
• Canonical SMILES: OCC(n1cnc(c1c1ccc(cc1)C#N)c1ccccc1)(C)C
• InChI: InChI=1S/C20H19N3O/c1-20(2,13-24)23-14-22-18(16-6-4-3-5-7-16)19(23)17-10-8-15(12-21)9-11-17/h3-11,14,24H,13H2,1-2H3
• InChIKey: QIDOGJDOPWJSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-hydroxy-2-methylpropan-2-yl)-4-phenyl-1H-imidazol-5-yl]benzonitrile
• IUPAC传统名: 4-[3-(1-hydroxy-2-methylpropan-2-yl)-5-phenylimidazol-4-yl]benzonitrile
• 别名: 4-[1-(2-hydroxy-1,1-dimethylethyl)-4-phenyl-1H-imidazol-5-yl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.691998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3253682
• LogD (pH = 7.4): 3.5381505
• Log P: 3.5419
• 摩尔折射率: 94.7583 cm^3
• 极化性: 38.880455 Å^3
• 极化表面积: 61.84 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: 2.91
• LOG S: -4.26
• 极化表面积: 61.84 Å^2
• 可自由旋转的化学键: 4