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

• ChemBase编号: 627828
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c12c(C(/C(=C/c3occc3)/C)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: O=C1CC(/C(=C/c2ccco2)/C)c2c(N1)n(nc2)c1ccccc1
• InChI: InChI=1S/C19H17N3O2/c1-13(10-15-8-5-9-24-15)16-11-18(23)21-19-17(16)12-20-22(19)14-6-3-2-4-7-14/h2-10,12,16H,11H2,1H3,(H,21,23)/b13-10+
• InChIKey: PCPXIUSOMZNVDW-JLHYYAGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.960885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0260525
• LogD (pH = 7.4): 3.0260737
• Log P: 3.0260751
• 摩尔折射率: 93.436 cm^3
• 极化性: 35.213596 Å^3
• 极化表面积: 60.06 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: 1
• Log P: 3.26
• LOG S: -4.32
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3