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

• ChemBase编号: 669062
• 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[nH]c2c2ccccc2)NC(=O)C1
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1c(=O)n(n(c1C)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H21N5O2/c1-14-19(23(30)28(27(14)2)16-11-7-4-8-12-16)17-13-18(29)24-22-20(17)21(25-26-22)15-9-5-3-6-10-15/h3-12,17H,13H2,1-2H3,(H2,24,25,26,29)
• InChIKey: DIYCHTDPTFCYIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{6-oxo-3-phenyl-2H,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-3-phenyl-2H,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)-3-phenyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.298202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5311513
• LogD (pH = 7.4): 2.5311122
• Log P: 2.5311651
• 摩尔折射率: 117.5188 cm^3
• 极化性: 44.23243 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.61
• LOG S: -3.49
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 3