4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase编号: 801886
• 分子式: C10H17BN2O2
• 平均质量: 208.06518
• 单一同位素质量: 208.13830819
• SMILES: CC1(C)OB(OC1(C)C)c1[nH]ncc1C
• Canonical SMILES: Cc1cn[nH]c1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H17BN2O2/c1-7-6-12-13-8(7)11-14-9(2,3)10(4,5)15-11/h6H,1-5H3,(H,12,13)
• InChIKey: HQYVEZWZGLCNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC传统名: 4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrazole
• 别名: 4-METHYLPYRAZOLE-5-BORONIC ACID PINACOL ESTER

理论计算性质

• Acid pKa: 11.05974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6376846
• LogD (pH = 7.4): 2.637607
• Log P: 2.6377
• 摩尔折射率: 53.695 cm^3
• 极化性: 22.582586 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%