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

• ChemBase编号: 844135
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)Nc2ccccc2)CC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)CC
• InChI: InChI=1S/C17H23N5O3S/c1-3-20(4-2)26(24,25)21-10-11-22-15(13-21)12-16(19-22)17(23)18-14-8-6-5-7-9-14/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,18,23)
• InChIKey: OUQBTWXYVJJTIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.543311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9955594
• LogD (pH = 7.4): 0.9955578
• Log P: 0.99556077
• 摩尔折射率: 112.5116 cm^3
• 极化性: 38.79058 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: 1.58
• LOG S: -3.3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4