1,5-dimethyl-4-{6-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 611570
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)C1c2c(n(nc2)c2ccccc2)NC(=O)C1
• Canonical SMILES: O=C1Nc2n(ncc2C(C1)c1c(C)n(n(c1=O)c1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C23H21N5O2/c1-15-21(23(30)28(26(15)2)17-11-7-4-8-12-17)18-13-20(29)25-22-19(18)14-24-27(22)16-9-5-3-6-10-16/h3-12,14,18H,13H2,1-2H3,(H,25,29)
• InChIKey: LWVMPRDMJYMCJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.957376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2403836
• LogD (pH = 7.4): 2.240405
• Log P: 2.2404065
• 摩尔折射率: 116.1192 cm^3
• 极化性: 43.556183 Å^3
• 极化表面积: 70.47 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: 1.1
• LOG S: -3.05
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 3