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

• ChemBase编号: 849508
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(n(nc(n1)CCOC)c1c(OC)cccc1)C(n1ncnc1)C
• Canonical SMILES: COCCc1nn(c(n1)C(n1ncnc1)C)c1ccccc1OC
• InChI: InChI=1S/C16H20N6O2/c1-12(21-11-17-10-18-21)16-19-15(8-9-23-2)20-22(16)13-6-4-5-7-14(13)24-3/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: FVOZUMUYVJZNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(2-methoxyphenyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-1-(2-methoxyphenyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 3-(2-methoxyethyl)-1-(2-methoxyphenyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6051954
• LogD (pH = 7.4): 1.6054212
• Log P: 1.605424
• 摩尔折射率: 102.3452 cm^3
• 极化性: 34.319424 Å^3
• 极化表面积: 79.88 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: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.59
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 7