4-(4-oxo-4H-chromen-3-yl)-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 819370
• 分子式: C21H15N3O3
• 平均质量: 357.3621
• 单一同位素质量: 357.11134136
• SMILES: c12c(C(c3c(=O)c4c(oc3)cccc4)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: O=C1Nc2n(ncc2C(C1)c1coc2c(c1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C21H15N3O3/c25-19-10-15(17-12-27-18-9-5-4-8-14(18)20(17)26)16-11-22-24(21(16)23-19)13-6-2-1-3-7-13/h1-9,11-12,15H,10H2,(H,23,25)
• InChIKey: DQGPSYTXNJZIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-oxo-4H-chromen-3-yl)-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(4-oxochromen-3-yl)-1-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(4-oxo-4H-chromen-3-yl)-1-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 12.957459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.690893
• LogD (pH = 7.4): 2.690914
• Log P: 2.6909153
• 摩尔折射率: 100.9905 cm^3
• 极化性: 38.269894 Å^3
• 极化表面积: 73.22 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: 1
• Log P: 2.33
• LOG S: -3.79
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 2