1-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-methanesulfonylethyl)urea

• ChemBase编号: 749774
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)NCCS(=O)(=O)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)NCCS(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C16H22N4O3S/c1-4-14-12(2)15(18-16(21)17-10-11-24(3,22)23)20(19-14)13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3,(H2,17,18,21)
• InChIKey: UCEQLKPBPDCDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-methanesulfonylethyl)urea
• IUPAC传统名: 1-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-3-(2-methanesulfonylethyl)urea
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-N'-[2-(methylsulfonyl)ethyl]urea

理论计算性质

JChem

• LogD (pH = 7.4): 1.3012139
• Log P: 1.3012161
• 摩尔折射率: 94.4364 cm^3
• 极化性: 36.66442 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.525068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3010551

Provided by Chembridge

• Log P: 2.26
• LOG S: -3.69
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2