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

• ChemBase编号: 688935
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(ncnn1CC)CN(CCc1nc2c([nH]1)cccc2C)C
• Canonical SMILES: CCn1ncnc1CN(CCc1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C16H22N6/c1-4-22-15(17-11-18-22)10-21(3)9-8-14-19-13-7-5-6-12(2)16(13)20-14/h5-7,11H,4,8-10H2,1-3H3,(H,19,20)
• InChIKey: GHVBXOPDDRMVRT-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-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyl-2-(4-methyl-1H-benzimidazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.918264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3546289
• LogD (pH = 7.4): 1.823062
• Log P: 1.9202893
• 摩尔折射率: 99.3445 cm^3
• 极化性: 34.35119 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 2.23
• LOG S: -2.27
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6