1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl 4-tert-butylbenzoate

• ChemBase编号: 95682
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: n1c(cc(n1C)OC(=O)c1ccc(cc1)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)Oc1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c1-15(2,3)11-7-5-10(6-8-11)14(22)23-13-9-12(16(17,18)19)20-21(13)4/h5-9H,1-4H3
• InChIKey: FPANFESMSKNFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl 4-tert-butylbenzoate
• IUPAC传统名: 2-methyl-5-(trifluoromethyl)pyrazol-3-yl 4-tert-butylbenzoate
• 别名: 1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl 4-(tert-butyl)benzoate

登记号

• MDL号: MFCD00122005
• PubChem SID: 162082331
• PubChem CID: 2780223

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.960587
• LogD (pH = 7.4): 4.9605875
• Log P: 4.9605875
• 摩尔折射率: 90.2852 cm^3
• 极化性: 29.472828 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true