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

• ChemBase编号: 95728
• 分子式: C14H9Cl2F3N2O
• 平均质量: 349.1352696
• 单一同位素质量: 348.00440294
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)c1ccc(cc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C14H9Cl2F3N2O/c1-21-13(16)10(12(20-21)14(17,18)19)6-7-11(22)8-2-4-9(15)5-3-8/h2-7H,1H3
• InChIKey: BZVXOWRTRJLCPA-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-chlorophenyl)prop-2-en-1-one
• IUPAC传统名: 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-(4-chlorophenyl)prop-2-en-1-one
• 别名: 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-(4-chlorophenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00205040
• PubChem SID: 162082377
• PubChem CID: 5709192

理论计算性质

• Acid pKa: 14.815779
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.504984
• LogD (pH = 7.4): 4.5049844
• Log P: 4.5049844
• 摩尔折射率: 90.9928 cm^3
• 极化性: 28.974344 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