3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}urea

• ChemBase编号: 529495
• 分子式: C16H18F4N4O
• 平均质量: 358.3339328
• 单一同位素质量: 358.1416741
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)NCc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)NCc1cc(ccc1F)C(F)(F)F)C
• InChI: InChI=1S/C16H18F4N4O/c1-4-13-9(2)14(24(3)23-13)22-15(25)21-8-10-7-11(16(18,19)20)5-6-12(10)17/h5-7H,4,8H2,1-3H3,(H2,21,22,25)
• InChIKey: YDVGQWYUIZDTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}urea
• IUPAC传统名: 3-(5-ethyl-2,4-dimethylpyrazol-3-yl)-1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}urea
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-N'-[2-fluoro-5-(trifluoromethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 13.911801
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.708188
• LogD (pH = 7.4): 3.7085836
• Log P: 3.7085888
• 摩尔折射率: 97.7134 cm^3
• 极化性: 30.822104 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.97
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5