ethyl[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 839038
• 分子式: C15H26N6
• 平均质量: 290.40714
• 单一同位素质量: 290.22189486
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1ncnn1CC)CC
• Canonical SMILES: CCN(Cc1ncnn1CC)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C15H26N6/c1-6-19(10-15-16-11-17-21(15)8-3)9-14-12(4)18-20(7-2)13(14)5/h11H,6-10H2,1-5H3
• InChIKey: VTBNVIVOYSRYLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6569098
• LogD (pH = 7.4): 1.2655429
• Log P: 1.282838
• 摩尔折射率: 109.5082 cm^3
• 极化性: 32.272324 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.58
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7