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

• ChemBase编号: 496944
• 分子式: C21H16N4O3
• 平均质量: 372.37674
• 单一同位素质量: 372.12224039
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2c1c(=O)c2c(oc1)cccc2
• Canonical SMILES: O=C1Nc2n(C)nc(c2C(C1)c1coc2c(c1=O)cccc2)c1cccnc1
• InChI: InChI=1S/C21H16N4O3/c1-25-21-18(19(24-25)12-5-4-8-22-10-12)14(9-17(26)23-21)15-11-28-16-7-3-2-6-13(16)20(15)27/h2-8,10-11,14H,9H2,1H3,(H,23,26)
• InChIKey: KAMRZFFICAILEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.193005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8310258
• LogD (pH = 7.4): 1.8481358
• Log P: 1.8483601
• 摩尔折射率: 114.1395 cm^3
• 极化性: 39.81782 Å^3
• 极化表面积: 86.11 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 2