1-[furan-2-yl(phenyl)methyl]-5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 648520
• 分子式: C23H18N4O
• 平均质量: 366.41522
• 单一同位素质量: 366.14806122
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc[nH]c1)C(c1occc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1nc[nH]c1)C(c1ccco1)c1ccccc1
• InChI: InChI=1S/C23H18N4O/c1-3-8-17(9-4-1)21-23(19-14-24-15-25-19)27(16-26-21)22(20-12-7-13-28-20)18-10-5-2-6-11-18/h1-16,22H,(H,24,25)
• InChIKey: YVGVGDJHSIRCOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095743
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.212292
• LogD (pH = 7.4): 4.50957
• Log P: 4.5150943
• 摩尔折射率: 107.5565 cm^3
• 极化性: 43.761585 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: 4.05
• LOG S: -5.33
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 5