2-{pyrazolo[1,5-a]pyridin-7-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 640599
• 分子式: C16H13N3O2
• 平均质量: 279.29332
• 单一同位素质量: 279.10077667
• SMILES: c1(c2n3c(ccn3)ccc2)c(cc2c(n1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1c1cccc2n1ncc2
• InChI: InChI=1S/C16H13N3O2/c20-16(21)12-9-10-3-1-5-13(10)18-15(12)14-6-2-4-11-7-8-17-19(11)14/h2,4,6-9H,1,3,5H2,(H,20,21)
• InChIKey: PZZOYGAWUJYOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{pyrazolo[1,5-a]pyridin-7-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{pyrazolo[1,5-a]pyridin-7-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-pyrazolo[1,5-a]pyridin-7-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7210953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96866244
• LogD (pH = 7.4): -0.5284097
• Log P: 2.2077425
• 摩尔折射率: 88.1763 cm^3
• 极化性: 30.973362 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.93
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 2