1-tert-butyl-3-(oxan-4-yl)-5-[(2-phenyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 460557
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(nc(n1)C1CCOCC1)C(C)(C)C)Cn1c(ncc1)c1ccccc1
• Canonical SMILES: CC(n1nc(nc1Cn1ccnc1c1ccccc1)C1CCOCC1)(C)C
• InChI: InChI=1S/C21H27N5O/c1-21(2,3)26-18(23-19(24-26)16-9-13-27-14-10-16)15-25-12-11-22-20(25)17-7-5-4-6-8-17/h4-8,11-12,16H,9-10,13-15H2,1-3H3
• InChIKey: WQCGLFWHLXNKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-(oxan-4-yl)-5-[(2-phenyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-(oxan-4-yl)-5-[(2-phenylimidazol-1-yl)methyl]-1,2,4-triazole
• 别名: 1-tert-butyl-5-[(2-phenyl-1H-imidazol-1-yl)methyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.835871
• LogD (pH = 7.4): 3.408357
• Log P: 3.4278576
• 摩尔折射率: 128.2089 cm^3
• 极化性: 41.06352 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.97
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5