N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 479278
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C13H15N5O2/c19-12(17-5-1-2-6-17)9-15-13(20)10-8-11-14-4-3-7-18(11)16-10/h3-4,7-8H,1-2,5-6,9H2,(H,15,20)
• InChIKey: NPAHVJLNQFOILA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.860389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3626708
• LogD (pH = 7.4): -0.36267054
• Log P: -0.3626704
• 摩尔折射率: 82.6179 cm^3
• 极化性: 26.832079 Å^3
• 极化表面积: 79.6 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: 4
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.68
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3