5-methyl-1-phenyl-4-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperazin-2-one

• ChemBase编号: 850683
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(c(C(=O)N3CC(=O)N(CC3C)c3ccccc3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CC(=O)N(CC2C)c2ccccc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C21H23N5O2/c1-13-10-17(19-15(3)23-24(4)20(19)22-13)21(28)25-12-18(27)26(11-14(25)2)16-8-6-5-7-9-16/h5-10,14H,11-12H2,1-4H3
• InChIKey: OECJUOQJKPSVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-phenyl-4-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperazin-2-one
• IUPAC传统名: 5-methyl-1-phenyl-4-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}piperazin-2-one
• 别名: 5-methyl-1-phenyl-4-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.280171
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1517801
• LogD (pH = 7.4): 1.1519059
• Log P: 1.1519074
• 摩尔折射率: 117.0672 cm^3
• 极化性: 40.48186 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.93
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2