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

• ChemBase编号: 787305
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(ncnn1CC)CN(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: CCn1ncnc1CN(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C15H20N6/c1-4-21-15(16-10-17-21)9-20(3)8-14-18-12-6-5-11(2)7-13(12)19-14/h5-7,10H,4,8-9H2,1-3H3,(H,18,19)
• InChIKey: XNCZLMKQNLILDQ-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)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.750708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3560904
• LogD (pH = 7.4): 1.6770531
• Log P: 1.6832765
• 摩尔折射率: 94.6451 cm^3
• 极化性: 32.584457 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.18
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5