5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 653601
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2n(cnc2c2ccccc2)CC2OCCC2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(cnc1c1ccccc1)CC1CCCO1)C
• InChI: InChI=1S/C20H24N4O/c1-3-17-22-14(2)18(23-17)20-19(15-8-5-4-6-9-15)21-13-24(20)12-16-10-7-11-25-16/h4-6,8-9,13,16H,3,7,10-12H2,1-2H3,(H,22,23)
• InChIKey: FMSRECQABHNPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-(oxolan-2-ylmethyl)-4-phenylimidazole
• 别名: 2-ethyl-5-methyl-5'-phenyl-3'-(tetrahydrofuran-2-ylmethyl)-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.375786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9006909
• LogD (pH = 7.4): 2.8131483
• Log P: 2.853845
• 摩尔折射率: 98.4335 cm^3
• 极化性: 40.362427 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: 2.77
• LOG S: -4.02
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5