N-(2-methanesulfonylethyl)-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 512752
• 分子式: C13H22N4O3S
• 平均质量: 314.40378
• 单一同位素质量: 314.14126158
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCCS(=O)(=O)C
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)NCCS(=O)(=O)C)C
• InChI: InChI=1S/C13H22N4O3S/c1-10(2)16-5-6-17-11(9-16)8-12(15-17)13(18)14-4-7-21(3,19)20/h8,10H,4-7,9H2,1-3H3,(H,14,18)
• InChIKey: JPTNKJYFFLQNIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonylethyl)-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-(2-methanesulfonylethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-isopropyl-N-[2-(methylsulfonyl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.046084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.101688
• LogD (pH = 7.4): -0.99728656
• Log P: -0.995779
• 摩尔折射率: 92.2505 cm^3
• 极化性: 31.51568 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.21
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5