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

• ChemBase编号: 575367
• 分子式: C17H18N8
• 平均质量: 334.37842
• 单一同位素质量: 334.16544262
• SMILES: c1(c2n(cnc2)CC)c(ncn1CCc1nnn[nH]1)c1ccccc1
• Canonical SMILES: CCn1cncc1c1n(cnc1c1ccccc1)CCc1nnn[nH]1
• InChI: InChI=1S/C17H18N8/c1-2-24-11-18-10-14(24)17-16(13-6-4-3-5-7-13)19-12-25(17)9-8-15-20-22-23-21-15/h3-7,10-12H,2,8-9H2,1H3,(H,20,21,22,23)
• InChIKey: RWRQJDXAKWFTOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0388594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36037177
• LogD (pH = 7.4): -0.21123208
• Log P: 0.18194258
• 摩尔折射率: 97.0646 cm^3
• 极化性: 37.63689 Å^3
• 极化表面积: 90.1 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: 2.95
• LOG S: -4.16
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6