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

• ChemBase编号: 510620
• 分子式: C16H17N9
• 平均质量: 335.36648
• 单一同位素质量: 335.16069159
• SMILES: c1(c2ncnn2CC)c(ncn1CCc1nnn[nH]1)c1ccccc1
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)CCc1nnn[nH]1
• InChI: InChI=1S/C16H17N9/c1-2-25-16(17-10-19-25)15-14(12-6-4-3-5-7-12)18-11-24(15)9-8-13-20-22-23-21-13/h3-7,10-11H,2,8-9H2,1H3,(H,20,21,22,23)
• InChIKey: PEBJXSNWQRRBBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.02128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8429149
• LogD (pH = 7.4): -0.10359682
• Log P: 1.0889002
• 摩尔折射率: 117.3785 cm^3
• 极化性: 36.07154 Å^3
• 极化表面积: 102.99 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.52
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 6