2-(5-{3-cyclopropyl-1-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}furan-2-yl)benzonitrile

• ChemBase编号: 342630
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)C1CC(=O)Nc2c1c(nn2C)C1CC1
• InChI: InChI=1S/C21H18N4O2/c1-25-21-19(20(24-25)12-6-7-12)15(10-18(26)23-21)17-9-8-16(27-17)14-5-3-2-4-13(14)11-22/h2-5,8-9,12,15H,6-7,10H2,1H3,(H,23,26)
• InChIKey: LYJOPLHUTMPJSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{3-cyclopropyl-1-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{3-cyclopropyl-1-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}furan-2-yl)benzonitrile
• 别名: 2-[5-(3-cyclopropyl-1-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)-2-furyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 13.247686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7711177
• LogD (pH = 7.4): 2.7713711
• Log P: 2.771375
• 摩尔折射率: 112.1801 cm^3
• 极化性: 38.84514 Å^3
• 极化表面积: 83.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.27
• 极化表面积: 83.85 Å^2
• 可自由旋转的化学键: 3