4-[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 535492
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)C1c2c(NC(=O)C1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H16N6O/c27-18-10-15(16-11-22-24-20(16)23-18)17-12-26(14-4-2-1-3-5-14)25-19(17)13-6-8-21-9-7-13/h1-9,11-12,15H,10H2,(H2,22,23,24,27)
• InChIKey: FYSRBYOUHMBTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(1-phenyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.50906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7292202
• LogD (pH = 7.4): 2.7371702
• Log P: 2.7373052
• 摩尔折射率: 103.7994 cm^3
• 极化性: 39.859177 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.06
• LOG S: -3.56
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3