5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-propyl-1H-pyrazole

• ChemBase编号: 309599
• 分子式: C11H19BN2O2
• 平均质量: 222.09176
• 单一同位素质量: 222.15395826
• SMILES: c1(B2OCC(CO2)(C)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C11H19BN2O2/c1-4-7-14-10(5-6-13-14)12-15-8-11(2,3)9-16-12/h5-6H,4,7-9H2,1-3H3
• InChIKey: FFTMJZDZNIVUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-propyl-1H-pyrazole
• IUPAC传统名: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-propylpyrazole
• 别名: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-propyl-1H-pyrazole

登记号

• MDL号: MFCD19982720

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1054883
• LogD (pH = 7.4): 3.1054997
• Log P: 3.1055
• 摩尔折射率: 68.6531 cm^3
• 极化性: 24.418747 Å^3
• 极化表面积: 36.28 Å^2