1-[(4-ethylphenyl)methyl]-3-(2-methoxyethyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 739308
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(n(nc(n1)CCOC)Cc1ccc(cc1)CC)Cn1cnnc1
• Canonical SMILES: COCCc1nn(c(n1)Cn1cnnc1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C17H22N6O/c1-3-14-4-6-15(7-5-14)10-23-17(11-22-12-18-19-13-22)20-16(21-23)8-9-24-2/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: SDTGYXDLXBXGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-3-(2-methoxyethyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1,2,4-triazole
• 别名: 1-(4-ethylbenzyl)-3-(2-methoxyethyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 极化性: 34.648926 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6223633
• LogD (pH = 7.4): 1.62273
• Log P: 1.6227347
• 摩尔折射率: 106.1748 cm^3

Provided by Chembridge

• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.9