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

• ChemBase编号: 397031
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCC1)c1ncc[nH]1
• Canonical SMILES: C1COC(C1)Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C17H18N4O/c1-2-5-13(6-3-1)15-16(17-18-8-9-19-17)21(12-20-15)11-14-7-4-10-22-14/h1-3,5-6,8-9,12,14H,4,7,10-11H2,(H,18,19)
• InChIKey: QWEUFFNSQYBQTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.023036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9839002
• LogD (pH = 7.4): 2.3485174
• Log P: 2.356418
• 摩尔折射率: 94.8623 cm^3
• 极化性: 34.292557 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: 2.01
• LOG S: -3.06
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4