3-methyl-1-phenyl-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase编号: 230981
• 分子式: C18H13N3O2S
• 平均质量: 335.37972
• 单一同位素质量: 335.07284767
• SMILES: c12n(nc(c1c(cc(n2)c1sccc1)C(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)nn2c1ccccc1)c1cccs1
• InChI: InChI=1S/C18H13N3O2S/c1-11-16-13(18(22)23)10-14(15-8-5-9-24-15)19-17(16)21(20-11)12-6-3-2-4-7-12/h2-10H,1H3,(H,22,23)
• InChIKey: PDFQFLIMQNETAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-phenyl-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 3-methyl-1-phenyl-6-(thiophen-2-yl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• 别名: 3-Methyl-1-phenyl-6-thiophen-2-yl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

登记号

• MDL号: MFCD03956422
• PubChem SID: 164286891
• PubChem CID: 3681702

理论计算性质

• Acid pKa: 3.5082765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8397954
• LogD (pH = 7.4): 0.45295605
• Log P: 3.8269086
• 摩尔折射率: 92.0449 cm^3
• 极化性: 37.069862 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): 5.335

产品相关信息

• 纯度: 95%