[1-(4-methylphenyl)propan-2-yl][1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]amine

• ChemBase编号: 826202
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: c1(n(cnn1)CCC)C(NC(Cc1ccc(cc1)C)C)C
• Canonical SMILES: CCCn1cnnc1C(NC(Cc1ccc(cc1)C)C)C
• InChI: InChI=1S/C17H26N4/c1-5-10-21-12-18-20-17(21)15(4)19-14(3)11-16-8-6-13(2)7-9-16/h6-9,12,14-15,19H,5,10-11H2,1-4H3
• InChIKey: PDARZJGXTFEKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-methylphenyl)propan-2-yl][1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]amine
• IUPAC传统名: [1-(4-methylphenyl)propan-2-yl][1-(4-propyl-1,2,4-triazol-3-yl)ethyl]amine
• 别名: 1-(4-methylphenyl)-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65995157
• LogD (pH = 7.4): 2.3943453
• Log P: 3.1407409
• 摩尔折射率: 89.2948 cm^3
• 极化性: 33.73562 Å^3
• 极化表面积: 42.74 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.34
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7