N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]acetamide

• ChemBase编号: 510278
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)Nc1c(CC)cccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: CCc1ccccc1NC(=O)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N5O3/c1-2-15-7-3-4-8-17(15)22-19(27)21(29)25-11-12-26-16(14-25)13-18(23-26)20(28)24-9-5-6-10-24/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3,(H,22,27)
• InChIKey: VWHBJBULDVMAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]acetamide
• IUPAC传统名: N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]acetamide
• 别名: N-(2-ethylphenyl)-2-oxo-2-[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.321748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.759398
• LogD (pH = 7.4): 1.7593501
• Log P: 1.7593994
• 摩尔折射率: 121.439 cm^3
• 极化性: 40.737682 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.42
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4