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

• ChemBase编号: 814258
• 分子式: C15H19BN2O2
• 平均质量: 270.13456
• 单一同位素质量: 270.15395826
• SMILES: [nH]1ncc(c1B1OC(C(O1)(C)C)(C)C)c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)13-12(10-17-18-13)11-8-6-5-7-9-11/h5-10H,1-4H3,(H,17,18)
• InChIKey: VNYFZFCJDABMAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 10.011402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8548796
• LogD (pH = 7.4): 3.8538644
• Log P: 3.8549
• 摩尔折射率: 73.79 cm^3
• 极化性: 31.799057 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%