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

• ChemBase编号: 790771
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)NCCS(=O)(=O)CC(C)C)cccc1
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1ccccc1n1nc(cc1C)C)C
• InChI: InChI=1S/C18H26N4O3S/c1-13(2)12-26(24,25)10-9-19-18(23)20-16-7-5-6-8-17(16)22-15(4)11-14(3)21-22/h5-8,11,13H,9-10,12H2,1-4H3,(H2,19,20,23)
• InChIKey: JOGBAUDZJKGNSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.610537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5927525
• LogD (pH = 7.4): 1.5940031
• Log P: 1.5940217
• 摩尔折射率: 104.3259 cm^3
• 极化性: 40.338825 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: 2.9
• LOG S: -4.44
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7