1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one

• ChemBase编号: 281322
• 分子式: C13H11F3N2O
• 平均质量: 268.2344496
• 单一同位素质量: 268.08234764
• SMILES: c1(c(n(nc1C)c1ccccc1)C)C(=O)C(F)(F)F
• Canonical SMILES: Cc1nn(c(c1C(=O)C(F)(F)F)C)c1ccccc1
• InChI: InChI=1S/C13H11F3N2O/c1-8-11(12(19)13(14,15)16)9(2)18(17-8)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: BILREAOGAADGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone
• 别名: 1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one

登记号

• MDL号: MFCD20441610
• PubChem SID: 180666853
• PubChem CID: 54595401

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.079796
• LogD (pH = 7.4): 3.0799696
• Log P: 3.079972
• 摩尔折射率: 65.5739 cm^3
• 极化性: 23.925293 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.021

产品相关信息

• 纯度: 95%