3-(2-phenylethyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 771184
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)C(n1ncnc1)C
• Canonical SMILES: CC(n1cncn1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C14H16N6/c1-11(20-10-15-9-16-20)14-17-13(18-19-14)8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,17,18,19)
• InChIKey: APJKPYZSRUSLEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0968895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.379065
• LogD (pH = 7.4): 2.3710916
• Log P: 2.3794913
• 摩尔折射率: 89.3778 cm^3
• 极化性: 28.500362 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.61
• LOG S: -2.54
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5