1-[(4-ethylphenyl)methyl]-5-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 749111
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(n(ncn1)Cc1ccc(cc1)CC)Cn1c(ncc1)C
• Canonical SMILES: CCc1ccc(cc1)Cn1ncnc1Cn1ccnc1C
• InChI: InChI=1S/C16H19N5/c1-3-14-4-6-15(7-5-14)10-21-16(18-12-19-21)11-20-9-8-17-13(20)2/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: BSHXPDZZVDTAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-5-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole
• 别名: 1-(4-ethylbenzyl)-5-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4178643
• LogD (pH = 7.4): 2.200609
• Log P: 2.4229598
• 摩尔折射率: 94.6221 cm^3
• 极化性: 31.1429 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.96
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5