N-[1-(4-methanesulfonylphenyl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 629027
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NC(c1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NC(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H23N3O3S/c1-11-12(2)19-20(14(11)4)10-17(21)18-13(3)15-6-8-16(9-7-15)24(5,22)23/h6-9,13H,10H2,1-5H3,(H,18,21)
• InChIKey: IJHQREURFVEJKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-{1-[4-(methylsulfonyl)phenyl]ethyl}-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.428984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1192838
• LogD (pH = 7.4): 1.1215035
• Log P: 1.1215322
• 摩尔折射率: 105.5823 cm^3
• 极化性: 36.58573 Å^3
• 极化表面积: 81.06 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: 1
• Log P: 0.94
• LOG S: -2.55
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 5