1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase编号: 115358
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: c12n(nc(c1c(cc(n2)c1ccccc1)C(=O)O)C)C1CS(=O)(=O)CC1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)nn2C1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C18H17N3O4S/c1-11-16-14(18(22)23)9-15(12-5-3-2-4-6-12)19-17(16)21(20-11)13-7-8-26(24,25)10-13/h2-6,9,13H,7-8,10H2,1H3,(H,22,23)
• InChIKey: SGLGEAIFKVQQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-6-phenylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

登记号

• MDL号: MFCD11986485
• PubChem SID: 162100281
• PubChem CID: 44116719

理论计算性质

• Acid pKa: 3.5176508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81108
• LogD (pH = 7.4): -2.2007487
• Log P: 1.0300415
• 摩尔折射率: 106.2477 cm^3
• 极化性: 38.944492 Å^3
• 极化表面积: 102.15 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

• 分配系数: 1.75353

产品相关信息

• 纯度: 95+%