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

• ChemBase编号: 414672
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c1(ncnn1CC)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: CCn1ncnc1CN(C(Cc1nccnc1)C)C
• InChI: InChI=1S/C13H20N6/c1-4-19-13(16-10-17-19)9-18(3)11(2)7-12-8-14-5-6-15-12/h5-6,8,10-11H,4,7,9H2,1-3H3
• InChIKey: DQCQTLLXGMCRBR-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)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1243378
• LogD (pH = 7.4): 0.02935504
• Log P: 0.11014532
• 摩尔折射率: 85.6486 cm^3
• 极化性: 28.315002 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -1.34
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6