3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[2-(methylsulfamoyl)phenyl]urea

• ChemBase编号: 450441
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(c1c(NC(=O)NCCn2nc(c(c2C)CC)C)cccc1)NC
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1ccccc1S(=O)(=O)NC
• InChI: InChI=1S/C17H25N5O3S/c1-5-14-12(2)21-22(13(14)3)11-10-19-17(23)20-15-8-6-7-9-16(15)26(24,25)18-4/h6-9,18H,5,10-11H2,1-4H3,(H2,19,20,23)
• InChIKey: PKFGGWGGHBKRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[2-(methylsulfamoyl)phenyl]urea
• IUPAC传统名: 3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-[2-(methylsulfamoyl)phenyl]urea
• 别名: 2-[({[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}carbonyl)amino]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.718468
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4467394
• LogD (pH = 7.4): 1.4474185
• Log P: 1.449296
• 摩尔折射率: 113.9248 cm^3
• 极化性: 38.878803 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.93
• LOG S: -4.47
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6