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

• ChemBase编号: 648366
• 分子式: C13H11N5O2
• 平均质量: 269.25874
• 单一同位素质量: 269.09127462
• SMILES: c12c(NC(=O)CC1c1oc(c3n[nH]cc3)cc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C13H11N5O2/c19-12-5-7(8-6-15-18-13(8)16-12)10-1-2-11(20-10)9-3-4-14-17-9/h1-4,6-7H,5H2,(H,14,17)(H2,15,16,18,19)
• InChIKey: AKDSYKRDRBIWEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.494225
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.075613
• LogD (pH = 7.4): 1.0756036
• Log P: 1.0756371
• 摩尔折射率: 73.6274 cm^3
• 极化性: 27.37458 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.32
• LOG S: -2.29
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 2