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

• ChemBase编号: 308956
• 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)C(C)C
• Canonical SMILES: CC(n1nccc1B1OCC(CO1)(C)C)C
• InChI: InChI=1S/C11H19BN2O2/c1-9(2)14-10(5-6-13-14)12-15-7-11(3,4)8-16-12/h5-6,9H,7-8H2,1-4H3
• InChIKey: QXWDTGOYOJZMQK-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-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-isopropylpyrazole
• 别名: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-isopropyl-1H-pyrazole

登记号

• MDL号: MFCD18917006

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.049989
• LogD (pH = 7.4): 3.05
• Log P: 3.05
• 摩尔折射率: 68.5479 cm^3
• 极化性: 24.4186 Å^3
• 极化表面积: 36.28 Å^2