4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]benzamide

• ChemBase编号: 367801
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCS(=O)(=O)CC(C)C)cc1
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C18H25N3O3S/c1-13(2)12-25(23,24)10-9-19-18(22)16-5-7-17(8-6-16)21-15(4)11-14(3)20-21/h5-8,11,13H,9-10,12H2,1-4H3,(H,19,22)
• InChIKey: QFSNAKCBOLGBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(isobutylsulfonyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.395307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5391823
• LogD (pH = 7.4): 1.5404805
• Log P: 1.5404971
• 摩尔折射率: 99.8646 cm^3
• 极化性: 38.989635 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.75
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 7