2-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)benzoic acid

• ChemBase编号: 724769
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)cccc2C)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C20H19N3O3/c1-13-5-4-8-18-21-17(12-23(13)18)19(24)22-10-9-14(11-22)15-6-2-3-7-16(15)20(25)26/h2-8,12,14H,9-11H2,1H3,(H,25,26)
• InChIKey: XNUIKONTYMXMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)benzoic acid
• IUPAC传统名: 2-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)benzoic acid
• 别名: 2-{1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0539727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5772068
• LogD (pH = 7.4): -1.0177215
• Log P: 1.708723
• 摩尔折射率: 98.9497 cm^3
• 极化性: 36.459026 Å^3
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.58
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 3