1-[(4-methoxyphenyl)methyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase编号: 309823
• 分子式: C17H23BN2O3
• 平均质量: 314.18712
• 单一同位素质量: 314.18017301
• SMILES: B1(c2cn(nc2)Cc2ccc(cc2)OC)OC(C(O1)(C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)14-10-19-20(12-14)11-13-6-8-15(21-5)9-7-13/h6-10,12H,11H2,1-5H3
• InChIKey: RUSNSMNLZWNVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• 别名: 1-(4-methoxybenzyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

登记号

• CAS号: 1105039-88-0
• MDL号: MFCD16877287

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6981711
• LogD (pH = 7.4): 3.6981997
• Log P: 3.6982
• 摩尔折射率: 95.6923 cm^3
• 极化性: 34.685234 Å^3
• 极化表面积: 45.51 Å^2