4-(dimethylsulfamoyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 599751
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)c1ccn[nH]1)C
• InChI: InChI=1S/C16H22N6O3S/c1-20(2)26(24,25)22-11-9-21(10-12-22)16(23)18-14-5-3-13(4-6-14)15-7-8-17-19-15/h3-8H,9-12H2,1-2H3,(H,17,19)(H,18,23)
• InChIKey: CLTBWDSAEQSJFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylsulfamoyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(dimethylsulfamoyl)-N-[4-(2H-pyrazol-3-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-[(dimethylamino)sulfonyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.065051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24364516
• LogD (pH = 7.4): -0.24348755
• Log P: -0.24347629
• 摩尔折射率: 100.5826 cm^3
• 极化性: 39.4246 Å^3
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.71
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 2