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

• ChemBase编号: 551624
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCCc2c([nH]nc2C)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)C)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H20N4O3S/c1-10-14(11(2)19-18-10)8-9-16-15(20)17-12-4-6-13(7-5-12)23(3,21)22/h4-7H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
• InChIKey: CYMGUSQJSYREEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.714585
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.58625185
• LogD (pH = 7.4): 0.5896002
• Log P: 0.5896451
• 摩尔折射率: 91.2942 cm^3
• 极化性: 34.133415 Å^3
• 极化表面积: 103.95 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: 1.3
• LOG S: -2.76
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5