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

• ChemBase编号: 597896
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: n1c(c(n(c1)CCC1N(CCC1)C)c1ccc(C#CCO)cc1)c1ccccc1
• Canonical SMILES: OCC#Cc1ccc(cc1)c1n(CCC2CCCN2C)cnc1c1ccccc1
• InChI: InChI=1S/C25H27N3O/c1-27-16-5-10-23(27)15-17-28-19-26-24(21-8-3-2-4-9-21)25(28)22-13-11-20(12-14-22)7-6-18-29/h2-4,8-9,11-14,19,23,29H,5,10,15-18H2,1H3
• InChIKey: VBBSGLMEPPGVQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.114857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28862897
• LogD (pH = 7.4): 1.3113163
• Log P: 3.9294171
• 摩尔折射率: 116.2309 cm^3
• 极化性: 47.8234 Å^3
• 极化表面积: 41.29 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: 5.63
• LOG S: -5.81
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7