5-[2-oxo-2-(pyridin-3-yl)acetyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 723897
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)c1cnccc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)C(=O)C(=O)c1cccnc1)Nc1ccccc1
• InChI: InChI=1S/C20H17N5O3/c26-18(14-5-4-8-21-12-14)20(28)24-9-10-25-16(13-24)11-17(23-25)19(27)22-15-6-2-1-3-7-15/h1-8,11-12H,9-10,13H2,(H,22,27)
• InChIKey: RRUIOADOOAAVPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-oxo-2-(pyridin-3-yl)acetyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[2-oxo-2-(pyridin-3-yl)acetyl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[oxo(pyridin-3-yl)acetyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.548339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2883767
• LogD (pH = 7.4): 1.2917233
• Log P: 1.291769
• 摩尔折射率: 114.3004 cm^3
• 极化性: 38.21821 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.54
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4