1-(3-methylphenyl)-3-(2-methylpropyl)-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 440627
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(ccc1)C)Cn1ncnc1
• Canonical SMILES: CC(Cc1nn(c(n1)Cn1cncn1)c1cccc(c1)C)C
• InChI: InChI=1S/C16H20N6/c1-12(2)7-15-19-16(9-21-11-17-10-18-21)22(20-15)14-6-4-5-13(3)8-14/h4-6,8,10-12H,7,9H2,1-3H3
• InChIKey: XCJJQZZYNLCLOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylphenyl)-3-(2-methylpropyl)-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-methylphenyl)-3-(2-methylpropyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 3-isobutyl-1-(3-methylphenyl)-5-(1H-1,2,4-triazol-1-ylmethyl)-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): 3.1924894
• LogD (pH = 7.4): 3.1927454
• Log P: 3.1927488
• 摩尔折射率: 99.053 cm^3
• 极化性: 32.850716 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: 3.29
• LOG S: -4.17
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5