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

• ChemBase编号: 464572
• 分子式: C16H12ClN5O
• 平均质量: 325.75238
• 单一同位素质量: 325.07303771
• SMILES: c12c(NC(=O)CC2c2cnc(cc2)Cl)[nH]nc1c1cnccc1
• Canonical SMILES: O=C1CC(c2ccc(nc2)Cl)c2c(N1)[nH]nc2c1cccnc1
• InChI: InChI=1S/C16H12ClN5O/c17-12-4-3-9(8-19-12)11-6-13(23)20-16-14(11)15(21-22-16)10-2-1-5-18-7-10/h1-5,7-8,11H,6H2,(H2,20,21,22,23)
• InChIKey: YQVOGGLSKBZPOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-chloropyridin-3-yl)-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(6-chloropyridin-3-yl)-3-(pyridin-3-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(6-chloropyridin-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: 9.844277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.73542
• LogD (pH = 7.4): 1.7511244
• Log P: 1.7528696
• 摩尔折射率: 88.0867 cm^3
• 极化性: 33.806595 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.16
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 2