2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]carbamate

• ChemBase编号: 264738
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: n1(nc(c(c1C)NC(=O)OCC(F)(F)F)C)c1ccc(cc1)C
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)c1ccc(cc1)C)OCC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c1-9-4-6-12(7-5-9)21-11(3)13(10(2)20-21)19-14(22)23-8-15(16,17)18/h4-7H,8H2,1-3H3,(H,19,22)
• InChIKey: QQBQASXVBJEZEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate
• 别名: 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]carbamate

登记号

• MDL号: MFCD20501889
• PubChem SID: 164320648
• PubChem CID: 54592538

理论计算性质

• Acid pKa: 11.8826065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7152288
• LogD (pH = 7.4): 3.7154977
• Log P: 3.715515
• 摩尔折射率: 81.1388 cm^3
• 极化性: 29.415491 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 145 - 147°C
• 疏水性(logP): 2.707

产品相关信息

• 纯度: 95%