4-[2-(4-methanesulfonylphenyl)ethyl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 843500
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: S(=O)(=O)(c1ccc(CCc2c([nH]nc2C)C)cc1)C
• Canonical SMILES: Cc1[nH]nc(c1CCc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C14H18N2O2S/c1-10-14(11(2)16-15-10)9-6-12-4-7-13(8-5-12)19(3,17)18/h4-5,7-8H,6,9H2,1-3H3,(H,15,16)
• InChIKey: VOMRANSRFKZROI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methanesulfonylphenyl)ethyl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-[2-(4-methanesulfonylphenyl)ethyl]-3,5-dimethyl-1H-pyrazole
• 别名: 3,5-dimethyl-4-{2-[4-(methylsulfonyl)phenyl]ethyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 16.38881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9812983
• LogD (pH = 7.4): 1.9849854
• Log P: 1.9850326
• 摩尔折射率: 77.8284 cm^3
• 极化性: 29.76191 Å^3
• 极化表面积: 62.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.94
• 极化表面积: 62.82 Å^2
• 可自由旋转的化学键: 4