4-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase编号: 656714
• 分子式: C14H9F2N3O5
• 平均质量: 337.2351664
• 单一同位素质量: 337.05102684
• SMILES: c12c(NC(=O)CC2c2cc3OC(Oc3cc2)(F)F)[nH]nc1C(=O)O
• Canonical SMILES: O=C1CC(c2ccc3c(c2)OC(O3)(F)F)c2c(N1)[nH]nc2C(=O)O
• InChI: InChI=1S/C14H9F2N3O5/c15-14(16)23-7-2-1-5(3-8(7)24-14)6-4-9(20)17-12-10(6)11(13(21)22)18-19-12/h1-3,6H,4H2,(H,21,22)(H2,17,18,19,20)
• InChIKey: RDXXASMAIMPCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC传统名: 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• 别名: 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.125877
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.043078437
• LogD (pH = 7.4): -1.0670125
• Log P: 2.390328
• 摩尔折射率: 72.4912 cm^3
• 极化性: 27.416777 Å^3
• 极化表面积: 113.54 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: 6
• 质子供体: 3
• Log P: 3.3
• LOG S: -2.83
• 极化表面积: 113.54 Å^2
• 可自由旋转的化学键: 2