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

• ChemBase编号: 283765
• 分子式: C11H11F2N3O2
• 平均质量: 255.2207464
• 单一同位素质量: 255.08193305
• SMILES: n1(c2c(c(n1)C)c(C(F)F)cc(n2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c2c1nc(C)cc2C(F)F)C
• InChI: InChI=1S/C11H11F2N3O2/c1-5-3-7(10(12)13)9-6(2)15-16(4-8(17)18)11(9)14-5/h3,10H,4H2,1-2H3,(H,17,18)
• InChIKey: QFHHXGIQFCFBNA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08697720
• PubChem SID: 180669296
• PubChem CID: 19625336

理论计算性质

• Acid pKa: 3.930498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88450456
• LogD (pH = 7.4): -2.5021658
• Log P: 0.6109283
• 摩尔折射率: 69.4364 cm^3
• 极化性: 22.251652 Å^3
• 极化表面积: 68.01 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): 1.084

产品相关信息

• 纯度: 95%