1-(2,5-dimethylphenyl)-3-methyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase编号: 768411
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1(c(nc(n1)C)CCCn1ncnc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1CCCn1cncn1)C)C
• InChI: InChI=1S/C16H20N6/c1-12-6-7-13(2)15(9-12)22-16(19-14(3)20-22)5-4-8-21-11-17-10-18-21/h6-7,9-11H,4-5,8H2,1-3H3
• InChIKey: HKHPBODLDYOWEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.779966
• LogD (pH = 7.4): 2.780489
• Log P: 2.7804956
• 摩尔折射率: 99.7721 cm^3
• 极化性: 32.695267 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: 2.81
• LOG S: -3.76
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5