3-[2-(2-methylpropanesulfonyl)ethyl]-1-(1-phenyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 319065
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1ccnn1c1ccccc1)C
• InChI: InChI=1S/C16H22N4O3S/c1-13(2)12-24(22,23)11-10-17-16(21)19-15-8-9-18-20(15)14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3,(H2,17,19,21)
• InChIKey: RQEODDQOWFRFGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.017956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3523519
• LogD (pH = 7.4): 1.3523798
• Log P: 1.3523811
• 摩尔折射率: 93.838 cm^3
• 极化性: 36.818047 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 2.22
• LOG S: -3.65
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7