3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one

• ChemBase编号: 95729
• 分子式: C15H12ClF3N2O
• 平均质量: 328.7167896
• 单一同位素质量: 328.05902535
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)c1ccc(cc1)C)C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C15H12ClF3N2O/c1-9-3-5-10(6-4-9)12(22)8-7-11-13(15(17,18)19)20-21(2)14(11)16/h3-8H,1-2H3
• InChIKey: RCFPJDVYDKRNBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one
• IUPAC传统名: 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one
• 别名: 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00205041
• PubChem SID: 162082378
• PubChem CID: 5709193

理论计算性质

• Acid pKa: 15.000897
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4143605
• LogD (pH = 7.4): 4.414361
• Log P: 4.414361
• 摩尔折射率: 91.2292 cm^3
• 极化性: 28.735521 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true