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

• ChemBase编号: 467616
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCC(n2nc(cc2C)C)C)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C16H23N5O3S/c1-11-8-12(2)21(20-11)13(3)10-18-16(22)19-14-6-5-7-15(9-14)25(23,24)17-4/h5-9,13,17H,10H2,1-4H3,(H2,18,19,22)
• InChIKey: JTRKIDNAZQEOTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0328245
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9050813
• LogD (pH = 7.4): 0.9069507
• Log P: 0.907881
• 摩尔折射率: 108.7014 cm^3
• 极化性: 37.119328 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.85
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5