1-{5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}ethan-1-one

• ChemBase编号: 254133
• 分子式: C12H10F3N3O
• 平均质量: 269.2225096
• 单一同位素质量: 269.07759662
• SMILES: n1(c(c(cn1)C(=O)C)C)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: CC(=O)c1cnn(c1C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O/c1-7-10(8(2)19)6-17-18(7)11-4-3-9(5-16-11)12(13,14)15/h3-6H,1-2H3
• InChIKey: AHKLFJLIEVSRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}ethan-1-one
• IUPAC传统名: 1-{5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-4-yl}ethanone
• 别名: 1-{5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}ethanone

登记号

• MDL号: MFCD09802071
• PubChem SID: 164310043
• PubChem CID: 17499424

理论计算性质

• Acid pKa: 15.317827
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0708852
• LogD (pH = 7.4): 2.0709064
• Log P: 2.0709066
• 摩尔折射率: 64.1025 cm^3
• 极化性: 22.571276 Å^3
• 极化表面积: 47.78 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): 2.203

产品相关信息

• 纯度: 95%