4-[(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 576748
• 分子式: C20H18ClN3O3
• 平均质量: 383.82822
• 单一同位素质量: 383.10366913
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H18ClN3O3/c21-16-5-6-18-22-17(12-24(18)11-16)19(25)23-8-7-14(10-23)9-13-1-3-15(4-2-13)20(26)27/h1-6,11-12,14H,7-10H2,(H,26,27)
• InChIKey: YLCYCJURVDUIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 4-({1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.1724653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.607586
• LogD (pH = 7.4): -0.06345957
• Log P: 2.6719003
• 摩尔折射率: 103.2058 cm^3
• 极化性: 38.445076 Å^3
• 极化表面积: 74.91 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.36
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 4