1-(3-chloro-4-methoxyphenyl)-2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase编号: 441126
• 分子式: C16H17ClN4O
• 平均质量: 316.78538
• 单一同位素质量: 316.10908886
• SMILES: c1(c2n(c3cc(c(cc3)OC)Cl)ccn2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1c1ccc(c(c1)Cl)OC)C
• InChI: InChI=1S/C16H17ClN4O/c1-4-14-19-10(2)15(20-14)16-18-7-8-21(16)11-5-6-13(22-3)12(17)9-11/h5-9H,4H2,1-3H3,(H,19,20)
• InChIKey: CPUQLKZJDACBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-2-(2-ethyl-5-methyl-3H-imidazol-4-yl)imidazole
• 别名: 1-(3-chloro-4-methoxyphenyl)-2'-ethyl-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.463271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2981799
• LogD (pH = 7.4): 2.9439564
• Log P: 2.9640558
• 摩尔折射率: 106.8674 cm^3
• 极化性: 34.25816 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.12
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4