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

• ChemBase编号: 631441
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c12c(c(n[nH]2)c2occc2)C(CC(=O)N1)CCn1nccc1
• Canonical SMILES: O=C1CC(CCn2cccn2)c2c(N1)[nH]nc2c1ccco1
• InChI: InChI=1S/C15H15N5O2/c21-12-9-10(4-7-20-6-2-5-16-20)13-14(11-3-1-8-22-11)18-19-15(13)17-12/h1-3,5-6,8,10H,4,7,9H2,(H2,17,18,19,21)
• InChIKey: OLIZAKZYFGTSCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.533492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2178276
• LogD (pH = 7.4): 1.2149025
• Log P: 1.2180083
• 摩尔折射率: 92.0601 cm^3
• 极化性: 30.973217 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.66
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 4