3-methyl-1-(2-phenylethyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 594699
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: c1(nc(nn1CCc1ccccc1)C)Cn1nncc1
• Canonical SMILES: Cc1nn(c(n1)Cn1nncc1)CCc1ccccc1
• InChI: InChI=1S/C14H16N6/c1-12-16-14(11-19-10-8-15-18-19)20(17-12)9-7-13-5-3-2-4-6-13/h2-6,8,10H,7,9,11H2,1H3
• InChIKey: XESUPUUKXXXALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-phenylethyl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-1-(2-phenylethyl)-5-(1,2,3-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-{[3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-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): 1.9167563
• LogD (pH = 7.4): 1.9168897
• Log P: 1.9168913
• 摩尔折射率: 99.3275 cm^3
• 极化性: 28.425592 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.33
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5