3,5-dimethyl-1-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,2,4-triazole

• ChemBase编号: 747226
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1c(n(nc1C)CCn1nnc(c1)CC(c1ccccc1)C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCn1nnc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C17H22N6/c1-13(16-7-5-4-6-8-16)11-17-12-22(21-19-17)9-10-23-15(3)18-14(2)20-23/h4-8,12-13H,9-11H2,1-3H3
• InChIKey: GRFGYPLCHOSIBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7613456
• LogD (pH = 7.4): 2.7622583
• Log P: 2.76227
• 摩尔折射率: 113.013 cm^3
• 极化性: 33.79121 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.33
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6