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

• ChemBase编号: 359935
• 分子式: C14H11N5O
• 平均质量: 265.27004
• 单一同位素质量: 265.09636
• SMILES: c12c(NC(=O)CC1c1nc3c(nc1)cccc3)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C14H11N5O/c20-13-5-8(9-6-16-19-14(9)18-13)12-7-15-10-3-1-2-4-11(10)17-12/h1-4,6-8H,5H2,(H2,16,18,19,20)
• InChIKey: FXLMJHXOKVRZFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.504001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2917542
• LogD (pH = 7.4): 1.291766
• Log P: 1.2917992
• 摩尔折射率: 73.8249 cm^3
• 极化性: 28.44403 Å^3
• 极化表面积: 83.56 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: 0.88
• LOG S: -1.88
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 1