4-(5-ethylfuran-2-yl)-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 534400
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 313.08849774
• SMILES: c12c(NC(=O)CC2c2oc(cc2)CC)[nH]nc1c1sccc1
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1c(n[nH]2)c1cccs1
• InChI: InChI=1S/C16H15N3O2S/c1-2-9-5-6-11(21-9)10-8-13(20)17-16-14(10)15(18-19-16)12-4-3-7-22-12/h3-7,10H,2,8H2,1H3,(H2,17,18,19,20)
• InChIKey: WZHAJIORFUMAKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethylfuran-2-yl)-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(5-ethylfuran-2-yl)-3-(thiophen-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(5-ethyl-2-furyl)-3-(2-thienyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 8.8265705
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8453007
• LogD (pH = 7.4): 2.8299482
• Log P: 2.8455174
• 摩尔折射率: 85.5659 cm^3
• 极化性: 32.814064 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.95
• LOG S: -4.86
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3