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

• ChemBase编号: 718856
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c1(c2c(ncn2CCc2nnn[nH]2)c2ccccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(cnc1c1ccccc1)CCc1nnn[nH]1)C
• InChI: InChI=1S/C18H20N8/c1-3-14-20-12(2)16(21-14)18-17(13-7-5-4-6-8-13)19-11-26(18)10-9-15-22-24-25-23-15/h4-8,11H,3,9-10H2,1-2H3,(H,20,21)(H,22,23,24,25)
• InChIKey: IEHSJONXPSTENY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.069981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2531906
• LogD (pH = 7.4): 0.13844885
• Log P: 0.26674327
• 摩尔折射率: 101.0784 cm^3
• 极化性: 39.400955 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: 1.15
• LOG S: -2.72
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 6