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

• ChemBase编号: 574119
• 分子式: C19H14N6O
• 平均质量: 342.35406
• 单一同位素质量: 342.1229091
• SMILES: c12c(NC(=O)CC2c2nc3c(nc2)cccc3)[nH]nc1c1cnccc1
• Canonical SMILES: O=C1Nc2[nH]nc(c2C(C1)c1cnc2c(n1)cccc2)c1cccnc1
• InChI: InChI=1S/C19H14N6O/c26-16-8-12(15-10-21-13-5-1-2-6-14(13)22-15)17-18(24-25-19(17)23-16)11-4-3-7-20-9-11/h1-7,9-10,12H,8H2,(H2,23,24,25,26)
• InChIKey: FIVRNDNXIDPLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-3-yl)-4-(quinoxalin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-(pyridin-3-yl)-4-(quinoxalin-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-pyridin-3-yl-4-quinoxalin-2-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 9.829938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5845942
• LogD (pH = 7.4): 1.6002398
• Log P: 1.6020359
• 摩尔折射率: 95.372 cm^3
• 极化性: 38.51864 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 1.69
• LOG S: -3.14
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 2