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

• ChemBase编号: 447164
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c1(c2c(ncn2CCCc2nnn[nH]2)c2ccccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(CCCc2nnn[nH]2)cnc1c1ccccc1)C
• InChI: InChI=1S/C19H22N8/c1-3-15-21-13(2)17(22-15)19-18(14-8-5-4-6-9-14)20-12-27(19)11-7-10-16-23-25-26-24-16/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,21,22)(H,23,24,25,26)
• InChIKey: ZXSPSROZAODIES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.129127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.586613
• LogD (pH = 7.4): 0.43742362
• Log P: 0.6058412
• 摩尔折射率: 105.8334 cm^3
• 极化性: 41.24575 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: 1.53
• LOG S: -3.15
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 7