2-(1H-pyrazol-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase编号: 802796
• 分子式: C13H17BN4O2
• 平均质量: 272.11068
• 单一同位素质量: 272.1444562
• SMILES: c1(cnc(nc1)n1nccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc(nc1)n1cccn1
• InChI: InChI=1S/C13H17BN4O2/c1-12(2)13(3,4)20-14(19-12)10-8-15-11(16-9-10)18-7-5-6-17-18/h5-9H,1-4H3
• InChIKey: FHLZCIMKPGNATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC传统名: 2-(pyrazol-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• 别名: 2-(1H-PYRAZOL-1-YL)-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDINE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4030747
• LogD (pH = 7.4): 2.4030998
• Log P: 2.4031
• 摩尔折射率: 70.6851 cm^3
• 极化性: 28.644257 Å^3
• 极化表面积: 62.06 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%