1-ethyl-4-(4-methanesulfonylphenyl)-3-methyl-1H-pyrazole

• ChemBase编号: 582391
• 分子式: C13H16N2O2S
• 平均质量: 264.34334
• 单一同位素质量: 264.09324876
• SMILES: c1(c(nn(c1)CC)C)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CCn1nc(c(c1)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C13H16N2O2S/c1-4-15-9-13(10(2)14-15)11-5-7-12(8-6-11)18(3,16)17/h5-9H,4H2,1-3H3
• InChIKey: WCNPVZQCVIKXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(4-methanesulfonylphenyl)-3-methyl-1H-pyrazole
• IUPAC传统名: 1-ethyl-4-(4-methanesulfonylphenyl)-3-methylpyrazole
• 别名: 1-ethyl-3-methyl-4-[4-(methylsulfonyl)phenyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 19.691004
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3762988
• LogD (pH = 7.4): 1.3768114
• Log P: 1.376818
• 摩尔折射率: 83.4413 cm^3
• 极化性: 29.426523 Å^3
• 极化表面积: 51.96 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: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.23
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 3