5-(5-ethylfuran-2-yl)-1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 601249
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc[nH]1)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1n(cnc1c1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H18N4O/c1-2-15-8-9-16(24-15)19-18(14-6-4-3-5-7-14)22-13-23(19)12-17-20-10-11-21-17/h3-11,13H,2,12H2,1H3,(H,20,21)
• InChIKey: STYJKCHIYSMDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethylfuran-2-yl)-1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(5-ethylfuran-2-yl)-1-(1H-imidazol-2-ylmethyl)-4-phenylimidazole
• 别名: 5-(5-ethyl-2-furyl)-1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 13.220809
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1965523
• LogD (pH = 7.4): 3.0461838
• Log P: 3.140254
• 摩尔折射率: 92.6464 cm^3
• 极化性: 37.743603 Å^3
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.59
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 5