2-[6-oxo-1-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzonitrile

• ChemBase编号: 794490
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(C(c3c(C#N)cccc3)CC(=O)N2)cnn1C(CC)CC
• Canonical SMILES: CCC(n1ncc2c1NC(=O)CC2c1ccccc1C#N)CC
• InChI: InChI=1S/C18H20N4O/c1-3-13(4-2)22-18-16(11-20-22)15(9-17(23)21-18)14-8-6-5-7-12(14)10-19/h5-8,11,13,15H,3-4,9H2,1-2H3,(H,21,23)
• InChIKey: NPXXYTGVDDRCOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.237613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1290689
• LogD (pH = 7.4): 3.1291158
• Log P: 3.129117
• 摩尔折射率: 100.9232 cm^3
• 极化性: 33.675903 Å^3
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.95
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 4