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

• ChemBase编号: 335535
• 分子式: C16H20F2N4O2
• 平均质量: 338.3524064
• 单一同位素质量: 338.15543234
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NCc1cccc(c1)OC(F)F)C
• InChI: InChI=1S/C16H20F2N4O2/c1-4-13-10(2)21-22(3)14(13)20-16(23)19-9-11-6-5-7-12(8-11)24-15(17)18/h5-8,15H,4,9H2,1-3H3,(H2,19,20,23)
• InChIKey: IDBLYNPEGZVDJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.845236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2006679
• LogD (pH = 7.4): 3.2011518
• Log P: 3.201158
• 摩尔折射率: 97.9695 cm^3
• 极化性: 31.926928 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.27
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6