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

• ChemBase编号: 645794
• 分子式: C15H14N8
• 平均质量: 306.32526
• 单一同位素质量: 306.13414249
• SMILES: c1(c(ncn1CCc1nnn[nH]1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ncc[nH]1)CCc1nnn[nH]1
• InChI: InChI=1S/C15H14N8/c1-2-4-11(5-3-1)13-14(15-16-7-8-17-15)23(10-18-13)9-6-12-19-21-22-20-12/h1-5,7-8,10H,6,9H2,(H,16,17)(H,19,20,21,22)
• InChIKey: ZMDIMEXLLIQTGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.438069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47824532
• LogD (pH = 7.4): -0.32150534
• Log P: 0.43755266
• 摩尔折射率: 97.5072 cm^3
• 极化性: 33.352333 Å^3
• 极化表面积: 100.96 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: 2
• Log P: 0.38
• LOG S: -1.76
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 5