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

• ChemBase编号: 801394
• 分子式: C15H19BN2O2
• 平均质量: 270.13456
• 单一同位素质量: 270.15395826
• SMILES: CC1(C)OB(OC1(C)C)c1n[nH]c(c1)c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)13-10-12(17-18-13)11-8-6-5-7-9-11/h5-10H,1-4H3,(H,17,18)
• InChIKey: FXCXCGOXLXQNDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 9.658007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.374965
• LogD (pH = 7.4): 4.3726673
• Log P: 4.375
• 摩尔折射率: 74.7277 cm^3
• 极化性: 31.791874 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%