methyl 5-[2-(2-oxopyrrolidin-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 634184
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c1(nn2c(c1)CN(C(=O)C(N1C(=O)CCC1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C15H20N4O4/c1-10(18-5-3-4-13(18)20)14(21)17-6-7-19-11(9-17)8-12(16-19)15(22)23-2/h8,10H,3-7,9H2,1-2H3
• InChIKey: XEPLADIBXDVYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(2-oxopyrrolidin-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(2-oxopyrrolidin-1-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[2-(2-oxopyrrolidin-1-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57863975
• LogD (pH = 7.4): -0.5786395
• Log P: -0.5786395
• 摩尔折射率: 92.4265 cm^3
• 极化性: 31.065989 Å^3
• 极化表面积: 84.74 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: 0
• Log P: 0.02
• LOG S: -2.86
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4