3-(1-butyl-3-methyl-1H-pyrazol-5-yl)-1-[1-(4-methanesulfonylphenyl)ethyl]urea

• ChemBase编号: 548655
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(n(nc(c1)C)CCCC)NC(=O)NC(c1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: CCCCn1nc(cc1NC(=O)NC(c1ccc(cc1)S(=O)(=O)C)C)C
• InChI: InChI=1S/C18H26N4O3S/c1-5-6-11-22-17(12-13(2)21-22)20-18(23)19-14(3)15-7-9-16(10-8-15)26(4,24)25/h7-10,12,14H,5-6,11H2,1-4H3,(H2,19,20,23)
• InChIKey: DJNSXDVXPHZWJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.296427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0543215
• LogD (pH = 7.4): 2.0548563
• Log P: 2.0548637
• 摩尔折射率: 114.1512 cm^3
• 极化性: 39.63477 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: 2.19
• LOG S: -3.83
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7