4-{6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 330863
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(C2c3c(NC(=O)C2)n[nH]c3)c2c3n(c(=O)c1)CCCc3ccc2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C18H16N4O2/c23-15-7-12(14-9-19-21-18(14)20-15)13-8-16(24)22-6-2-4-10-3-1-5-11(13)17(10)22/h1,3,5,8-9,12H,2,4,6-7H2,(H2,19,20,21,23)
• InChIKey: BOTUTCQRXZLYAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-{6-oxo-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-(6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• Acid pKa: 11.500338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5944622
• LogD (pH = 7.4): 1.5944434
• Log P: 1.5944765
• 摩尔折射率: 92.3189 cm^3
• 极化性: 33.34908 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.54
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 1