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

• ChemBase编号: 309665
• 分子式: C10H17BN2O2
• 平均质量: 208.06518
• 单一同位素质量: 208.13830819
• SMILES: c1(B2OCC(CO2)(C)C)n(ncc1)CC
• Canonical SMILES: CCn1nccc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C10H17BN2O2/c1-4-13-9(5-6-12-13)11-14-7-10(2,3)8-15-11/h5-6H,4,7-8H2,1-3H3
• InChIKey: RGFKXPFCLUAKSG-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-ethyl-1H-pyrazole
• IUPAC传统名: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-ethylpyrazole
• 别名: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-ethyl-1H-pyrazole

登记号

• MDL号: MFCD18917040

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6368883
• LogD (pH = 7.4): 2.6369
• Log P: 2.6369
• 摩尔折射率: 64.1291 cm^3
• 极化性: 22.579128 Å^3
• 极化表面积: 36.28 Å^2