3-[4-(1-{[4-(hydroxymethyl)phenyl]methyl}-4-phenyl-1H-imidazol-5-yl)phenyl]prop-2-yn-1-ol

• ChemBase编号: 727880
• 分子式: C26H22N2O2
• 平均质量: 394.46508
• 单一同位素质量: 394.16812795
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C#CCO)cc1)Cc1ccc(cc1)CO
• Canonical SMILES: OCC#Cc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C26H22N2O2/c29-16-4-5-20-12-14-24(15-13-20)26-25(23-6-2-1-3-7-23)27-19-28(26)17-21-8-10-22(18-30)11-9-21/h1-3,6-15,19,29-30H,16-18H2
• InChIKey: HCIFWOOALOZZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-{[4-(hydroxymethyl)phenyl]methyl}-4-phenyl-1H-imidazol-5-yl)phenyl]prop-2-yn-1-ol
• IUPAC传统名: 3-[4-(3-{[4-(hydroxymethyl)phenyl]methyl}-5-phenylimidazol-4-yl)phenyl]prop-2-yn-1-ol
• 别名: 3-(4-{1-[4-(hydroxymethyl)benzyl]-4-phenyl-1H-imidazol-5-yl}phenyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.065504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1014585
• LogD (pH = 7.4): 4.338032
• Log P: 4.3423715
• 摩尔折射率: 117.5637 cm^3
• 极化性: 48.01087 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.32
• LOG S: -6.62
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 7