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

• ChemBase编号: 799272
• 分子式: C13H23BN2O2
• 平均质量: 250.14492
• 单一同位素质量: 250.18525839
• SMILES: n1(nc(c(c1C)B1OC(C(O1)(C)C)(C)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C13H23BN2O2/c1-8-16-10(3)11(9(2)15-16)14-17-12(4,5)13(6,7)18-14/h8H2,1-7H3
• InChIKey: WCVMGDHLFGKAEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1082503-79-4

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7010295
• LogD (pH = 7.4): 2.701889
• Log P: 2.7019
• 摩尔折射率: 79.1063 cm^3
• 极化性: 27.94123 Å^3
• 极化表面积: 36.28 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: 96%