4-tert-butyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carboxylic acid

• ChemBase编号: 123228
• 分子式: C11H13N3O3
• 平均质量: 235.23922
• 单一同位素质量: 235.09569129
• SMILES: c12c(nc(cc1C(C)(C)C)C(=O)O)[nH][nH]c2=O
• Canonical SMILES: OC(=O)c1cc(c2c(n1)[nH][nH]c2=O)C(C)(C)C
• InChI: InChI=1S/C11H13N3O3/c1-11(2,3)5-4-6(10(16)17)12-8-7(5)9(15)14-13-8/h4H,1-3H3,(H,16,17)(H2,12,13,14,15)
• InChIKey: PSQSJSAXCABIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
• IUPAC传统名: 4-tert-butyl-3-oxo-1H,2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
• 别名: 4-(tert-butyl)-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridine-6-carboxylic acid

登记号

• PubChem SID: 162217581
• PubChem CID: 38999993

理论计算性质

• Acid pKa: 1.5037074
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2036983
• LogD (pH = 7.4): -0.4250788
• Log P: 1.7813715
• 摩尔折射率: 62.4657 cm^3
• 极化性: 22.396551 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true