1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 524166
• 分子式: C12H16N8
• 平均质量: 272.30904
• 单一同位素质量: 272.14979255
• SMILES: c1(nnn(c1)CCc1n(cnn1)CC)c1n(ccn1)C
• Canonical SMILES: CCn1cnnc1CCn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C12H16N8/c1-3-19-9-14-16-11(19)4-6-20-8-10(15-17-20)12-13-5-7-18(12)2/h5,7-9H,3-4,6H2,1-2H3
• InChIKey: UDLCRWBWGWXHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• 别名: 1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0026802928
• LogD (pH = 7.4): 0.071308814
• Log P: 0.072271295
• 摩尔折射率: 97.3548 cm^3
• 极化性: 27.805655 Å^3
• 极化表面积: 79.24 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: 5
• 质子供体: 0
• Log P: -1.09
• LOG S: -1.57
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 5