5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 821672
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(nc(n(n1)Cc1cc(ccc1)C)COCC)Cn1ncnc1
• Canonical SMILES: CCOCc1nc(nn1Cc1cccc(c1)C)Cn1cncn1
• InChI: InChI=1S/C16H20N6O/c1-3-23-10-16-19-15(9-21-12-17-11-18-21)20-22(16)8-14-6-4-5-13(2)7-14/h4-7,11-12H,3,8-10H2,1-2H3
• InChIKey: ANOXFELJKBOCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(ethoxymethyl)-1-[(3-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 5-(ethoxymethyl)-1-(3-methylbenzyl)-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): 2.0098708
• LogD (pH = 7.4): 2.0100853
• Log P: 2.010088
• 摩尔折射率: 111.6328 cm^3
• 极化性: 32.87946 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.65
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7