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

• ChemBase编号: 337609
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)O)ccc3)CC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H19N3O3/c24-19(17-12-21-23-8-2-1-6-18(17)23)22-9-7-15(13-22)10-14-4-3-5-16(11-14)20(25)26/h1-6,8,11-12,15H,7,9-10,13H2,(H,25,26)
• InChIKey: QLICKTRBSARXGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.045027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3413
• LogD (pH = 7.4): -0.3249555
• Log P: 2.8079011
• 摩尔折射率: 108.8145 cm^3
• 极化性: 37.18742 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: 2.04
• LOG S: -3.49
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 4