N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-4-sulfamoylpiperazine-1-carboxamide

• ChemBase编号: 415291
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: c1(n(nc(c1)C)Cc1ccccc1)NC(=O)N1CCN(S(=O)(=O)N)CC1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N)Nc1cc(nn1Cc1ccccc1)C
• InChI: InChI=1S/C16H22N6O3S/c1-13-11-15(22(19-13)12-14-5-3-2-4-6-14)18-16(23)20-7-9-21(10-8-20)26(17,24)25/h2-6,11H,7-10,12H2,1H3,(H,18,23)(H2,17,24,25)
• InChIKey: PMEDSJCHSAMGGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-4-sulfamoylpiperazine-1-carboxamide
• IUPAC传统名: N-(2-benzyl-5-methylpyrazol-3-yl)-4-sulfamoylpiperazine-1-carboxamide
• 别名: 4-(aminosulfonyl)-N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.41082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18973178
• LogD (pH = 7.4): -0.18928824
• Log P: -0.18924454
• 摩尔折射率: 109.4489 cm^3
• 极化性: 37.97094 Å^3
• 极化表面积: 113.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.78
• 极化表面积: 113.56 Å^2
• 可自由旋转的化学键: 3