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

• ChemBase编号: 801883
• 分子式: C12H19BN2O2
• 平均质量: 234.10246
• 单一同位素质量: 234.15395826
• SMILES: CC1(C)OB(OC1(C)C)c1[nH]nc(c1)C1CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C12H19BN2O2/c1-11(2)12(3,4)17-13(16-11)10-7-9(14-15-10)8-5-6-8/h7-8H,5-6H2,1-4H3,(H,14,15)
• InChIKey: PVHQQQLKKQTUQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 10.33055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0276208
• LogD (pH = 7.4): 3.0272021
• Log P: 3.0277
• 摩尔折射率: 60.6445 cm^3
• 极化性: 25.5327 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%