5-(3-{[4-(2-ethylphenyl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 843203
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: c1(nnn(c1)Cc1cc(c2nnn[nH]2)ccc1)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1c1nnn(c1)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C18H17N7/c1-2-14-7-3-4-9-16(14)17-12-25(24-19-17)11-13-6-5-8-15(10-13)18-20-22-23-21-18/h3-10,12H,2,11H2,1H3,(H,20,21,22,23)
• InChIKey: LKXZSLOUWSSCIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{[4-(2-ethylphenyl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(3-{[4-(2-ethylphenyl)-1,2,3-triazol-1-yl]methyl}phenyl)-1H-1,2,3,4-tetrazole
• 别名: 5-(3-{[4-(2-ethylphenyl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.2917395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9265313
• LogD (pH = 7.4): 2.417875
• Log P: 4.016329
• 摩尔折射率: 119.6996 cm^3
• 极化性: 37.519127 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.66
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5