(2-{[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine

• ChemBase编号: 647592
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1(ncnn1CC)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CCn1ncnc1CN(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C17H27N5/c1-5-22-17(18-14-19-22)13-21(11-10-20(3)4)12-16-9-7-6-8-15(16)2/h6-9,14H,5,10-13H2,1-4H3
• InChIKey: TZLQKKMNFRGFAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(2-ethyl-1,2,4-triazol-3-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)dimethylamine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N',N'-dimethyl-N-(2-methylbenzyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.91126984
• LogD (pH = 7.4): 0.6293817
• Log P: 2.3424964
• 摩尔折射率: 104.4267 cm^3
• 极化性: 35.326996 Å^3
• 极化表面积: 37.19 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: 2.73
• LOG S: -2.72
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8