1-(1-ethyl-1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea

• ChemBase编号: 512231
• 分子式: C8H11F3N4O
• 平均质量: 236.1943496
• 单一同位素质量: 236.08849565
• SMILES: c1(cn(nc1)CC)NC(=O)NCC(F)(F)F
• Canonical SMILES: CCn1ncc(c1)NC(=O)NCC(F)(F)F
• InChI: InChI=1S/C8H11F3N4O/c1-2-15-4-6(3-13-15)14-7(16)12-5-8(9,10)11/h3-4H,2,5H2,1H3,(H2,12,14,16)
• InChIKey: ZGNYUPUQGGNBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea
• IUPAC传统名: 1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea
• 别名: N-(1-ethyl-1H-pyrazol-4-yl)-N'-(2,2,2-trifluoroethyl)urea

理论计算性质

JChem

• Acid pKa: 11.382489
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8408303
• LogD (pH = 7.4): 0.84080774
• Log P: 0.84085095
• 摩尔折射率: 63.5965 cm^3
• 极化性: 18.218569 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.06
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4