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

• ChemBase编号: 584062
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: c12c(C(c3n(ncc3)c3ccccc3)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: O=C1CC(c2ccnn2c2ccccc2)c2c(N1)n(nc2)c1ccccc1
• InChI: InChI=1S/C21H17N5O/c27-20-13-17(19-11-12-22-25(19)15-7-3-1-4-8-15)18-14-23-26(21(18)24-20)16-9-5-2-6-10-16/h1-12,14,17H,13H2,(H,24,27)
• InChIKey: CHHSFIOXTJMSDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.94976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0403519
• LogD (pH = 7.4): 3.0404153
• Log P: 3.0404174
• 摩尔折射率: 104.7607 cm^3
• 极化性: 40.079758 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.47
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3