1-(1-ethyl-1H-pyrazol-4-yl)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea

• ChemBase编号: 475346
• 分子式: C11H16N6O2S
• 平均质量: 296.34874
• 单一同位素质量: 296.10554478
• SMILES: n1c(noc1CNC(=O)Nc1cn(nc1)CC)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1cnn(c1)CC
• InChI: InChI=1S/C11H16N6O2S/c1-3-17-6-8(4-13-17)14-11(18)12-5-10-15-9(7-20-2)16-19-10/h4,6H,3,5,7H2,1-2H3,(H2,12,14,18)
• InChIKey: OZCJCQSYMNKZOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazol-4-yl)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea
• IUPAC传统名: 1-(1-ethylpyrazol-4-yl)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea
• 别名: N-(1-ethyl-1H-pyrazol-4-yl)-N'-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 11.382105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7372859
• LogD (pH = 7.4): 0.7372626
• Log P: 0.7373066
• 摩尔折射率: 89.8067 cm^3
• 极化性: 28.325024 Å^3
• 极化表面积: 97.87 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: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.68
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6