6-cyclopropyl-1-(thiophen-3-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase编号: 264461
• 分子式: C15H13N3O2S
• 平均质量: 299.34762
• 单一同位素质量: 299.07284767
• SMILES: c12c(c(cc(n2)C2CC2)C(=O)O)cnn1Cc1cscc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2Cc1cscc1)C1CC1
• InChI: InChI=1S/C15H13N3O2S/c19-15(20)11-5-13(10-1-2-10)17-14-12(11)6-16-18(14)7-9-3-4-21-8-9/h3-6,8,10H,1-2,7H2,(H,19,20)
• InChIKey: XSATUYCOIJVBQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-1-(thiophen-3-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• 别名: 6-cyclopropyl-1-(thiophen-3-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

登记号

• MDL号: MFCD09740592
• PubChem SID: 164320371
• PubChem CID: 16793768

理论计算性质

• Acid pKa: 3.5222251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67219156
• LogD (pH = 7.4): -0.7254922
• Log P: 2.6434379
• 摩尔折射率: 90.0501 cm^3
• 极化性: 30.16658 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): 3.165

产品相关信息

• 纯度: 95%