1-tert-butyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 96402
• 分子式: C14H15F3N2
• 平均质量: 268.2775096
• 单一同位素质量: 268.11873315
• SMILES: n1c(c(cn1C(C)(C)C)c1ccccc1)C(F)(F)F
• Canonical SMILES: FC(c1nn(cc1c1ccccc1)C(C)(C)C)(F)F
• InChI: InChI=1S/C14H15F3N2/c1-13(2,3)19-9-11(10-7-5-4-6-8-10)12(18-19)14(15,16)17/h4-9H,1-3H3
• InChIKey: BPBDALHSWAYTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 1-tert-butyl-4-phenyl-3-(trifluoromethyl)pyrazole
• 别名: 1-(tert-Butyl)-4-phenyl-3-(trifluoromethyl)-1H-pyrazole

登记号

• MDL号: MFCD00098360
• PubChem SID: 162083051
• PubChem CID: 2781450

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.365989
• LogD (pH = 7.4): 4.3659897
• Log P: 4.3659897
• 摩尔折射率: 79.5049 cm^3
• 极化性: 26.318966 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true