2-{1H-pyrazolo[3,4-b]pyridin-3-yl}acetic acid

• ChemBase编号: 177129
• 分子式: C8H7N3O2
• 平均质量: 177.16008
• 单一同位素质量: 177.05382648
• SMILES: c1ccc2c(n1)[nH]nc2CC(=O)O
• Canonical SMILES: OC(=O)Cc1n[nH]c2c1cccn2
• InChI: InChI=1S/C8H7N3O2/c12-7(13)4-6-5-2-1-3-9-8(5)11-10-6/h1-3H,4H2,(H,12,13)(H,9,10,11)
• InChIKey: WHAQWKNPWBROHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H-pyrazolo[3,4-b]pyridin-3-yl}acetic acid
• IUPAC传统名: 1H-pyrazolo[3,4-b]pyridin-3-ylacetic acid
• 别名: 1H-Pyrazolo[3,4-b]pyridine-3-acetic Acid

登记号

• CAS号: 1155847-27-0
• PubChem SID: 164233039
• PubChem CID: 53338701

理论计算性质

• Acid pKa: 3.8483377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1867708
• LogD (pH = 7.4): -2.7704298
• Log P: 0.46969593
• 摩尔折射率: 44.8044 cm^3
• 极化性: 17.310894 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P845000

Intermediate used in the synthesis of certain aryloxy-, cycloalkyloxy-, and heterocyclyloxy- pyridines and pyrimidines that are potent HIV reverse transcriptase inhibitors useful in the treatment of HIV infection and AIDS.