(butan-2-yl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(4-methylphenyl)methyl]amine

• ChemBase编号: 548317
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: c1(ncnn1CC)CN(Cc1ccc(cc1)C)C(CC)C
• Canonical SMILES: CCC(N(Cc1ncnn1CC)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C17H26N4/c1-5-15(4)20(11-16-9-7-14(3)8-10-16)12-17-18-13-19-21(17)6-2/h7-10,13,15H,5-6,11-12H2,1-4H3
• InChIKey: RDGMQCCRTVDIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(4-methylphenyl)methyl]amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl][(4-methylphenyl)methyl]sec-butylamine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-(4-methylbenzyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8787307
• LogD (pH = 7.4): 3.3912177
• Log P: 3.6197572
• 摩尔折射率: 100.099 cm^3
• 极化性: 33.8033 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.74
• LOG S: -3.48
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7