1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 548534
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(c2c(nc[nH]2)C)c(ncn1CCCn1c(ncc1)CC)c1ccccc1
• Canonical SMILES: CCc1nccn1CCCn1cnc(c1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C21H24N6/c1-3-18-22-10-13-26(18)11-7-12-27-15-25-20(17-8-5-4-6-9-17)21(27)19-16(2)23-14-24-19/h4-6,8-10,13-15H,3,7,11-12H2,1-2H3,(H,23,24)
• InChIKey: ZLKZBBGXBOKRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[3-(2-ethylimidazol-1-yl)propyl]-5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazole
• 别名: 3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.043443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78790236
• LogD (pH = 7.4): 2.1863399
• Log P: 2.4021425
• 摩尔折射率: 106.9847 cm^3
• 极化性: 43.050537 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.02
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7