2-(2,2-difluoroethyl)-3-methyl-6-oxo-2H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase编号: 283536
• 分子式: C10H9F2N3O3
• 平均质量: 257.1935664
• 单一同位素质量: 257.0611976
• SMILES: c12c(nn(c2C)CC(F)F)[nH]c(=O)cc1C(=O)O
• Canonical SMILES: FC(Cn1nc2c(c1C)c(cc(=O)[nH]2)C(=O)O)F
• InChI: InChI=1S/C10H9F2N3O3/c1-4-8-5(10(17)18)2-7(16)13-9(8)14-15(4)3-6(11)12/h2,6H,3H2,1H3,(H,17,18)(H,13,14,16)
• InChIKey: YUDHBHRZWIWNQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-difluoroethyl)-3-methyl-6-oxo-2H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2,2-difluoroethyl)-3-methyl-6-oxo-7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• 别名: 2-(2,2-difluoroethyl)-3-methyl-6-oxo-2H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

登记号

• MDL号: MFCD12405242
• PubChem SID: 180669067
• PubChem CID: 45602098

理论计算性质

• Acid pKa: 3.0889392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6044549
• LogD (pH = 7.4): -2.6866224
• Log P: 0.7764442
• 摩尔折射率: 70.2054 cm^3
• 极化性: 20.517256 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.153

产品相关信息

• 纯度: 95%