5-(propan-2-yl)-1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1H-1,2,3-triazol-4-ol

• ChemBase编号: 290350
• 分子式: C19H28BN3O4
• 平均质量: 373.25432
• 单一同位素质量: 373.21728679
• SMILES: Oc1c(C(C)C)n(CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nn1
• Canonical SMILES: CC(c1c(O)nnn1CCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C19H28BN3O4/c1-13(2)16-17(24)21-22-23(16)11-12-25-15-9-7-14(8-10-15)20-26-18(3,4)19(5,6)27-20/h7-10,13,24H,11-12H2,1-6H3
• InChIKey: DLCGSWBNPOKAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1H-1,2,3-triazol-4-ol
• IUPAC传统名: 5-isopropyl-1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1,2,3-triazol-4-ol
• 别名: 5-Isopropyl-1-(2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)ethyl)-1H-1,2,3-triazol-4-ol

登记号

• CAS号: 957035-00-6
• PubChem SID: 180675881
• PubChem CID: 66570719

理论计算性质

• Acid pKa: 7.3605623
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4504313
• LogD (pH = 7.4): 4.1564484
• Log P: 4.4561
• 摩尔折射率: 109.9654 cm^3
• 极化性: 39.872555 Å^3
• 极化表面积: 78.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%