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

• ChemBase编号: 667728
• 分子式: C16H16N8
• 平均质量: 320.35184
• 单一同位素质量: 320.14979255
• SMILES: c1(c(ncn1CCCc1nnn[nH]1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ncc[nH]1)CCCc1nnn[nH]1
• InChI: InChI=1S/C16H16N8/c1-2-5-12(6-3-1)14-15(16-17-8-9-18-16)24(11-19-14)10-4-7-13-20-22-23-21-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,17,18)(H,20,21,22,23)
• InChIKey: OHTLZEUFYWKMFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.4691043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8041416
• LogD (pH = 7.4): -0.02248573
• Log P: 0.73975354
• 摩尔折射率: 102.2622 cm^3
• 极化性: 35.195175 Å^3
• 极化表面积: 100.96 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: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.19
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 6