4-hydroxy-1-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase编号: 269260
• 分子式: C8H7N3O4
• 平均质量: 209.15888
• 单一同位素质量: 209.04365572
• SMILES: c12c(=O)[nH]n(c1ncc(c2O)C(=O)O)C
• Canonical SMILES: OC(=O)c1cnc2c(c1O)c(=O)[nH]n2C
• InChI: InChI=1S/C8H7N3O4/c1-11-6-4(7(13)10-11)5(12)3(2-9-6)8(14)15/h2H,1H3,(H,9,12)(H,10,13)(H,14,15)
• InChIKey: ROPJQCQIBFMBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• 别名: 4-hydroxy-1-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

登记号

• MDL号: MFCD18089378
• PubChem SID: 164325170
• PubChem CID: 50989021

理论计算性质

• Acid pKa: 3.5614827
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9374748
• LogD (pH = 7.4): -2.33737
• Log P: 1.0305622
• 摩尔折射率: 59.958 cm^3
• 极化性: 17.708286 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.639

产品相关信息

• 纯度: 95%