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

• ChemBase编号: 840273
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(ncnn1CC)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1ncnn1CC)Cc1ccc(cc1)C
• InChI: InChI=1S/C16H24N4O/c1-4-20-16(17-13-18-20)12-19(9-10-21-3)11-15-7-5-14(2)6-8-15/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: MQDFBMZEPQVZQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5051036
• LogD (pH = 7.4): 2.2507765
• Log P: 2.2768764
• 摩尔折射率: 97.4511 cm^3
• 极化性: 32.63677 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.37
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8