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

• ChemBase编号: 372144
• 分子式: C12H22N4OS
• 平均质量: 270.39428
• 单一同位素质量: 270.15143234
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NCCSCC
• Canonical SMILES: CCSCCNC(=O)Nc1n(C)nc(c1CC)C
• InChI: InChI=1S/C12H22N4OS/c1-5-10-9(3)15-16(4)11(10)14-12(17)13-7-8-18-6-2/h5-8H2,1-4H3,(H2,13,14,17)
• InChIKey: UWWSTVSHHNHBIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.866682
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7525066
• LogD (pH = 7.4): 1.7529908
• Log P: 1.7529972
• 摩尔折射率: 88.8085 cm^3
• 极化性: 28.879845 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.38
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6