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

• ChemBase编号: 853094
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(nc(n(n1)CCc1ccccc1)COCC)Cn1ncnc1
• Canonical SMILES: CCOCc1nc(nn1CCc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C16H20N6O/c1-2-23-11-16-19-15(10-21-13-17-12-18-21)20-22(16)9-8-14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3
• InChIKey: QKNMRWKVJZAZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethoxymethyl)-1-(2-phenylethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(ethoxymethyl)-1-(2-phenylethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 5-(ethoxymethyl)-1-(2-phenylethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7843629
• LogD (pH = 7.4): 1.784578
• Log P: 1.7845807
• 摩尔折射率: 111.3466 cm^3
• 极化性: 32.881012 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.56
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 8