5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-(4-methoxyphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 740733
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1n(c(nc1C1CCOCC1)CCn1c(ncc1)CC)c1ccc(cc1)OC
• Canonical SMILES: CCc1nccn1CCc1nc(nn1c1ccc(cc1)OC)C1CCOCC1
• InChI: InChI=1S/C21H27N5O2/c1-3-19-22-11-13-25(19)12-8-20-23-21(16-9-14-28-15-10-16)24-26(20)17-4-6-18(27-2)7-5-17/h4-7,11,13,16H,3,8-10,12,14-15H2,1-2H3
• InChIKey: XJJXOWTULSMFDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-(4-methoxyphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(2-ethylimidazol-1-yl)ethyl]-1-(4-methoxyphenyl)-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-(4-methoxyphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.885928
• LogD (pH = 7.4): 2.7624774
• Log P: 2.9645407
• 摩尔折射率: 108.9902 cm^3
• 极化性: 41.665234 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.03
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 7