3-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl]sulfamoyl}-N,N-dimethylbenzamide

• ChemBase编号: 598955
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(NCc1cc(n[nH]1)C(C)(C)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-17(2,3)15-10-13(19-20-15)11-18-25(23,24)14-8-6-7-12(9-14)16(22)21(4)5/h6-10,18H,11H2,1-5H3,(H,19,20)
• InChIKey: PQTHOWXFZVZVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl]sulfamoyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[(5-tert-butyl-2H-pyrazol-3-yl)methyl]sulfamoyl}-N,N-dimethylbenzamide
• 别名: 3-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino}sulfonyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.863538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9799335
• LogD (pH = 7.4): 1.9791821
• Log P: 1.9805099
• 摩尔折射率: 98.4558 cm^3
• 极化性: 37.67466 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.84
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5