4-(4-methyl-2-oxo-2H-chromen-7-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 319866
• 分子式: C16H13N3O3
• 平均质量: 295.29272
• 单一同位素质量: 295.09569129
• SMILES: c12c(NC(=O)CC1c1cc3oc(=O)cc(c3cc1)C)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C16H13N3O3/c1-8-4-15(21)22-13-5-9(2-3-10(8)13)11-6-14(20)18-16-12(11)7-17-19-16/h2-5,7,11H,6H2,1H3,(H2,17,18,19,20)
• InChIKey: HNEWCVWKSCZLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-2-oxo-2H-chromen-7-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(4-methyl-2-oxochromen-7-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(4-methyl-2-oxo-2H-chromen-7-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.509424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.945578
• LogD (pH = 7.4): 1.9455596
• Log P: 1.9455918
• 摩尔折射率: 82.603 cm^3
• 极化性: 29.956356 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.64
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 1