2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl)benzoic acid

• ChemBase编号: 728490
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N2CC(c3c(C(=O)O)cccc3)CC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H21N3O3/c23-18(16-11-20-22-9-4-3-7-17(16)22)21-10-8-13(12-21)14-5-1-2-6-15(14)19(24)25/h1-2,5-6,11,13H,3-4,7-10,12H2,(H,24,25)
• InChIKey: FZZRSBRRXOBBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl)benzoic acid
• IUPAC传统名: 2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl)benzoic acid
• 别名: 2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-pyrrolidinyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.87998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3278099
• LogD (pH = 7.4): -1.2702452
• Log P: 1.954375
• 摩尔折射率: 105.7401 cm^3
• 极化性: 35.03622 Å^3
• 极化表面积: 75.43 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: 1.58
• LOG S: -3.02
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3