2-(4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 536659
• 分子式: C19H16N6O3
• 平均质量: 376.36874
• 单一同位素质量: 376.1283884
• SMILES: n12c(=O)c(C(=O)N3CC(=O)N(c4c(C#N)cccc4)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C19H16N6O3/c1-12-8-16-21-10-14(19(28)25(16)22-12)18(27)23-6-7-24(17(26)11-23)15-5-3-2-4-13(15)9-20/h2-5,8,10,21H,6-7,11H2,1H3
• InChIKey: QNEHAFAXFDOWIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 2-(4-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2-oxopiperazin-1-yl)benzonitrile
• 别名: 2-{4-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 10.878622
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07448995
• LogD (pH = 7.4): -0.07462522
• Log P: -0.07448816
• 摩尔折射率: 100.3387 cm^3
• 极化性: 37.028526 Å^3
• 极化表面积: 111.33 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.77
• 极化表面积: 114.57 Å^2
• 可自由旋转的化学键: 2