1-methyl-4-(4-oxo-4H-chromen-3-yl)-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 515516
• 分子式: C21H16N4O3
• 平均质量: 372.37674
• 单一同位素质量: 372.12224039
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1c(=O)c2c(oc1)cccc2
• Canonical SMILES: O=C1Nc2n(C)nc(c2C(C1)c1coc2c(c1=O)cccc2)c1ccccn1
• InChI: InChI=1S/C21H16N4O3/c1-25-21-18(19(24-25)15-7-4-5-9-22-15)13(10-17(26)23-21)14-11-28-16-8-3-2-6-12(16)20(14)27/h2-9,11,13H,10H2,1H3,(H,23,26)
• InChIKey: DMCRVDZUQGAYIB-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-2-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-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-methyl-4-(4-oxo-4H-chromen-3-yl)-3-pyridin-2-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.161153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2341955
• LogD (pH = 7.4): 2.2342095
• Log P: 2.2342105
• 摩尔折射率: 113.7675 cm^3
• 极化性: 39.823994 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: 1.39
• LOG S: -3.1
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 2