1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 284880
• 分子式: C17H20BF3N2O2
• 平均质量: 352.1591096
• 单一同位素质量: 352.15699295
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(Cn2nc(C(F)(F)F)cc2)cc1
• Canonical SMILES: FC(c1ccn(n1)Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C17H20BF3N2O2/c1-15(2)16(3,4)25-18(24-15)13-7-5-12(6-8-13)11-23-10-9-14(22-23)17(19,20)21/h5-10H,11H2,1-4H3
• InChIKey: VXFROXLOVQLZJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-3-(trifluoromethyl)pyrazole
• 别名: 1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole

登记号

• MDL号: MFCD21602469
• PubChem SID: 180670411
• PubChem CID: 73994647

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.232799
• LogD (pH = 7.4): 5.2328
• Log P: 5.2328
• 摩尔折射率: 94.8308 cm^3
• 极化性: 33.209713 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 62 - 64°C
• 疏水性(logP): 4.788

产品相关信息

• 纯度: 95%