1-methyl-4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1H-pyrazole

• ChemBase编号: 309936
• 分子式: C12H17BN2O2
• 平均质量: 232.08658
• 单一同位素质量: 232.13830819
• SMILES: B1(OC(C(O1)(C)C)(C)C)C#Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C#CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BN2O2/c1-11(2)12(3,4)17-13(16-11)7-6-10-8-14-15(5)9-10/h8-9H,1-5H3
• InChIKey: YPUABVIPTWGKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1H-pyrazole
• IUPAC传统名: 1-methyl-4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]pyrazole
• 别名: 1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]-1H-pyrazole

登记号

• MDL号: MFCD21364403

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5788734
• LogD (pH = 7.4): 2.5788996
• Log P: 2.5789
• 摩尔折射率: 68.7895 cm^3
• 极化性: 25.16438 Å^3
• 极化表面积: 36.28 Å^2