2-[4-(difluoromethyl)-3-methyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

• ChemBase编号: 283579
• 分子式: C10H9F2N3O3
• 平均质量: 257.1935664
• 单一同位素质量: 257.0611976
• SMILES: c12c(c(cc(=O)[nH]2)C(F)F)c(nn1CC(=O)O)C
• Canonical SMILES: FC(c1cc(=O)[nH]c2c1c(C)nn2CC(=O)O)F
• InChI: InChI=1S/C10H9F2N3O3/c1-4-8-5(9(11)12)2-6(16)13-10(8)15(14-4)3-7(17)18/h2,9H,3H2,1H3,(H,13,16)(H,17,18)
• InChIKey: WULKBPXKWCRBCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(difluoromethyl)-3-methyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• IUPAC传统名: [4-(difluoromethyl)-3-methyl-6-oxo-7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• 别名: 2-[4-(difluoromethyl)-3-methyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

登记号

• MDL号: MFCD10001634
• PubChem SID: 180669110
• PubChem CID: 25248760

理论计算性质

• Acid pKa: 3.5828254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.013355
• LogD (pH = 7.4): -3.4502978
• Log P: -0.10129191
• 摩尔折射率: 68.4368 cm^3
• 极化性: 20.587866 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): -0.621

产品相关信息

• 纯度: 95%