2-ethyl-5-{1-[2-(3-methoxyphenyl)ethyl]-1H-imidazol-2-yl}-4-methyl-1H-imidazole

• ChemBase编号: 435480
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2n(ccn2)CCc2cc(OC)ccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1CCc1cccc(c1)OC)C
• InChI: InChI=1S/C18H22N4O/c1-4-16-20-13(2)17(21-16)18-19-9-11-22(18)10-8-14-6-5-7-15(12-14)23-3/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,20,21)
• InChIKey: KEGAEVRFTRTROD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.542794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9591144
• LogD (pH = 7.4): 2.6895077
• Log P: 2.715187
• 摩尔折射率: 101.3333 cm^3
• 极化性: 35.229183 Å^3
• 极化表面积: 55.73 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: 2.95
• LOG S: -3.98
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6