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

• ChemBase编号: 716796
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1cc(S(=O)(=O)C)ccc1C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-6-16-13(3)21-22(14(16)4)10-9-19-18(23)20-17-11-15(26(5,24)25)8-7-12(17)2/h7-8,11H,6,9-10H2,1-5H3,(H2,19,20,23)
• InChIKey: DUKXBCAFHJPYIH-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-(5-methanesulfonyl-2-methylphenyl)urea
• IUPAC传统名: 3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-(5-methanesulfonyl-2-methylphenyl)urea
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-[2-methyl-5-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.172624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9707857
• LogD (pH = 7.4): 1.9732864
• Log P: 1.9733192
• 摩尔折射率: 115.915 cm^3
• 极化性: 39.486786 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 1.78
• LOG S: -3.48
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6