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

• ChemBase编号: 449983
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(nn2c(c1)CN(C(=O)CS(=O)(=O)CC)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCS(=O)(=O)CC(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C17H20N4O4S/c1-2-26(24,25)12-16(22)20-8-9-21-14(11-20)10-15(19-21)17(23)18-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12H2,1H3,(H,18,23)
• InChIKey: RTKGKPZHGUCSII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -4.25

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.508257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1611046
• LogD (pH = 7.4): 0.1289832
• Log P: 0.16153039
• 摩尔折射率: 109.2358 cm^3
• 极化性: 37.37637 Å^3
• 极化表面积: 101.37 Å^2