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

• ChemBase编号: 599218
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(C(c3c(=O)c4c(oc3)cccc4)CC(=O)N2)cnn1C1CCCCC1
• Canonical SMILES: O=C1CC(c2coc3c(c2=O)cccc3)c2c(N1)n(nc2)C1CCCCC1
• InChI: InChI=1S/C21H21N3O3/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/h4-5,8-9,11-13,15H,1-3,6-7,10H2,(H,23,25)
• InChIKey: UTNZBKAVZCEUPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8321793
• LogD (pH = 7.4): 2.832226
• Log P: 2.8322275
• 摩尔折射率: 112.5464 cm^3
• 极化性: 38.25527 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: 2.42
• LOG S: -3.91
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 2