2-{[4-(difluoromethyl)-2-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]sulfanyl}acetic acid

• ChemBase编号: 283637
• 分子式: C10H9F2N3O2S
• 平均质量: 273.2591664
• 单一同位素质量: 273.03835398
• SMILES: c12c(nc(cc1C(F)F)SCC(=O)O)nn(c2)C
• Canonical SMILES: FC(c1cc(SCC(=O)O)nc2c1cn(n2)C)F
• InChI: InChI=1S/C10H9F2N3O2S/c1-15-3-6-5(9(11)12)2-7(13-10(6)14-15)18-4-8(16)17/h2-3,9H,4H2,1H3,(H,16,17)
• InChIKey: ZBTZPBODHHTKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(difluoromethyl)-2-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]sulfanyl}acetic acid
• IUPAC传统名: {[4-(difluoromethyl)-2-methylpyrazolo[3,4-b]pyridin-6-yl]sulfanyl}acetic acid
• 别名: 2-{[4-(difluoromethyl)-2-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl]sulfanyl}acetic acid

登记号

• MDL号: MFCD09859245
• PubChem SID: 180669168
• PubChem CID: 25248305

理论计算性质

• Acid pKa: 3.91611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0719531
• LogD (pH = 7.4): -1.5430447
• Log P: 1.6621772
• 摩尔折射率: 74.8441 cm^3
• 极化性: 23.57738 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.036

产品相关信息

• 纯度: 95%