2-(4-methyl-1H-imidazol-5-yl)-1-[(3,4,5-trimethoxyphenyl)methyl]-1H-imidazole

• ChemBase编号: 701529
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c2n(Cc3cc(c(c(c3)OC)OC)OC)ccn2)c(nc[nH]1)C
• Canonical SMILES: COc1cc(Cn2ccnc2c2[nH]cnc2C)cc(c1OC)OC
• InChI: InChI=1S/C17H20N4O3/c1-11-15(20-10-19-11)17-18-5-6-21(17)9-12-7-13(22-2)16(24-4)14(8-12)23-3/h5-8,10H,9H2,1-4H3,(H,19,20)
• InChIKey: DQZQFGBWZUDEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazol-5-yl)-1-[(3,4,5-trimethoxyphenyl)methyl]-1H-imidazole
• IUPAC传统名: 2-(5-methyl-3H-imidazol-4-yl)-1-[(3,4,5-trimethoxyphenyl)methyl]imidazole
• 别名: 5'-methyl-1-(3,4,5-trimethoxybenzyl)-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.184298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72927064
• LogD (pH = 7.4): 1.273981
• Log P: 1.2875828
• 摩尔折射率: 100.4371 cm^3
• 极化性: 34.90124 Å^3
• 极化表面积: 74.19 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: 1
• Log P: 1.74
• LOG S: -3.08
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 6