6-(2,5-dimethylthiophen-3-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase编号: 252553
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c12c(c(cc(c3c(sc(c3)C)C)n2)C(=O)O)cnn1C(C)C
• Canonical SMILES: Cc1sc(c(c1)c1cc(C(=O)O)c2c(n1)n(nc2)C(C)C)C
• InChI: InChI=1S/C16H17N3O2S/c1-8(2)19-15-13(7-17-19)12(16(20)21)6-14(18-15)11-5-9(3)22-10(11)4/h5-8H,1-4H3,(H,20,21)
• InChIKey: MNCMXNMCWCOWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylthiophen-3-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 6-(2,5-dimethylthiophen-3-yl)-1-isopropylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• 别名: 6-(2,5-dimethylthien-3-yl)-1-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

登记号

• MDL号: MFCD08691115
• PubChem SID: 164308463
• PubChem CID: 16227285

理论计算性质

• Acid pKa: 3.51425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1271474
• LogD (pH = 7.4): 0.73462754
• Log P: 4.1059785
• 摩尔折射率: 97.491 cm^3
• 极化性: 33.989487 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): 4.223

产品相关信息

• 纯度: 95%