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

• ChemBase编号: 96103
• 分子式: C14H10ClF3N2O
• 平均质量: 314.6902096
• 单一同位素质量: 314.04337529
• SMILES: n1c(c(cn1C)Cl)/C=C/C(=O)c1c(cccc1)C(F)(F)F
• Canonical SMILES: Cn1cc(c(n1)/C=C/C(=O)c1ccccc1C(F)(F)F)Cl
• InChI: InChI=1S/C14H10ClF3N2O/c1-20-8-11(15)12(19-20)6-7-13(21)9-4-2-3-5-10(9)14(16,17)18/h2-8H,1H3
• InChIKey: RUXGKPAHGQHSLZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00103470
• PubChem SID: 162082752
• PubChem CID: 5709348

理论计算性质

• Acid pKa: 14.209973
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.033712
• LogD (pH = 7.4): 4.033739
• Log P: 4.0337396
• 摩尔折射率: 86.1118 cm^3
• 极化性: 26.990095 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