2-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid

• ChemBase编号: 493917
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c(ncn1CCC1N(CCC1)C)c1ccccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: CN1CCCC1CCn1cnc(c1c1ccccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-25-14-7-10-18(25)13-15-26-16-24-21(17-8-3-2-4-9-17)22(26)19-11-5-6-12-20(19)23(27)28/h2-6,8-9,11-12,16,18H,7,10,13-15H2,1H3,(H,27,28)
• InChIKey: CJTJBHXTSPUHKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.264913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98321074
• LogD (pH = 7.4): 1.1465503
• Log P: 1.1462414
• 摩尔折射率: 111.0393 cm^3
• 极化性: 45.0465 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.98
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6