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

• ChemBase编号: 817453
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(ncnn1CC)CN(C(CCC(C)C)c1ccccc1)C
• Canonical SMILES: CCn1ncnc1CN(C(c1ccccc1)CCC(C)C)C
• InChI: InChI=1S/C18H28N4/c1-5-22-18(19-14-20-22)13-21(4)17(12-11-15(2)3)16-9-7-6-8-10-16/h6-10,14-15,17H,5,11-13H2,1-4H3
• InChIKey: IKDOJXJOLDWWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)(4-methyl-1-phenylpentyl)amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)(4-methyl-1-phenylpentyl)amine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N,4-dimethyl-1-phenylpentan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4387295
• LogD (pH = 7.4): 3.7866795
• Log P: 3.9256845
• 摩尔折射率: 104.0598 cm^3
• 极化性: 35.727596 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.94
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8