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

• ChemBase编号: 621849
• 分子式: C12H20N6
• 平均质量: 248.3274
• 单一同位素质量: 248.17494467
• SMILES: c1(ncnn1CC)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CCn1ncnc1CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C12H20N6/c1-4-18-12(13-10-15-18)9-16(2)6-5-11-7-14-17(3)8-11/h7-8,10H,4-6,9H2,1-3H3
• InChIKey: ZRLDEGSRJZKOLF-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)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7982731
• LogD (pH = 7.4): 0.4282384
• Log P: 0.5269518
• 摩尔折射率: 95.0248 cm^3
• 极化性: 26.837397 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -1.34
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6