4-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]-N,N-dimethylaniline

• ChemBase编号: 436225
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(c2n(c3ccc(N(C)C)cc3)ccn2)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1c1ccc(cc1)N(C)C
• InChI: InChI=1S/C15H18N6/c1-4-21-15(17-11-18-21)14-16-9-10-20(14)13-7-5-12(6-8-13)19(2)3/h5-11H,4H2,1-3H3
• InChIKey: ULBTYAAFXQWBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]-N,N-dimethylaniline
• IUPAC传统名: 4-[2-(2-ethyl-1,2,4-triazol-3-yl)imidazol-1-yl]-N,N-dimethylaniline
• 别名: 4-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5299212
• LogD (pH = 7.4): 2.3163166
• Log P: 2.3449178
• 摩尔折射率: 126.3281 cm^3
• 极化性: 31.358667 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.71
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4