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

• ChemBase编号: 78096
• 分子式: C16H21BN2O2
• 平均质量: 284.16114
• 单一同位素质量: 284.16960832
• SMILES: B1(c2c(cccc2)Cn2nccc2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-9-6-5-8-13(14)12-19-11-7-10-18-19/h5-11H,12H2,1-4H3
• InChIKey: FPPGDBNOVBQKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1H-pyrazole
• IUPAC传统名: 1-{[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrazole
• 别名: 1-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]-1H-pyrazole; 2-[(1H-Pyrazol-1-yl)methyl]benzeneboronic acid, pinacol ester

登记号

• PubChem SID: 162104386
• PubChem CID: 12089522

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9507768
• LogD (pH = 7.4): 3.9508984
• Log P: 3.9509
• 摩尔折射率: 89.2291 cm^3
• 极化性: 32.16397 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Store under Argon