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

• ChemBase编号: 454866
• 分子式: C26H23N3O
• 平均质量: 393.48032
• 单一同位素质量: 393.18411237
• SMILES: n1c(c(n(c1)CCc1ncccc1C)c1ccc(C#CCO)cc1)c1ccccc1
• Canonical SMILES: OCC#Cc1ccc(cc1)c1n(cnc1c1ccccc1)CCc1ncccc1C
• InChI: InChI=1S/C26H23N3O/c1-20-7-5-16-27-24(20)15-17-29-19-28-25(22-9-3-2-4-10-22)26(29)23-13-11-21(12-14-23)8-6-18-30/h2-5,7,9-14,16,19,30H,15,17-18H2,1H3
• InChIKey: TUCIOARZWSRHHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.114816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9857435
• LogD (pH = 7.4): 4.7071567
• Log P: 4.723955
• 摩尔折射率: 117.8093 cm^3
• 极化性: 48.19736 Å^3
• 极化表面积: 50.94 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: 1
• Log P: 5.72
• LOG S: -5.65
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 7