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

• ChemBase编号: 342639
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(ncnn1CC)CN(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: CCn1ncnc1CN(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C16H20N6/c1-3-22-16(17-12-18-22)11-21(2)10-14-9-15(20-19-14)13-7-5-4-6-8-13/h4-9,12H,3,10-11H2,1-2H3,(H,19,20)
• InChIKey: SHEMTHYQZBPLOM-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)[(3-phenyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)[(5-phenyl-2H-pyrazol-3-yl)methyl]amine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.124861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8104151
• LogD (pH = 7.4): 2.0632935
• Log P: 2.0676913
• 摩尔折射率: 99.6955 cm^3
• 极化性: 34.26932 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: 2.0
• LOG S: -2.06
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6