2-[5-(5-ethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 438951
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(n(cnc1c1ccccc1)CC(c1cnccc1)O)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1n(cnc1c1ccccc1)CC(c1cccnc1)O
• InChI: InChI=1S/C22H21N3O2/c1-2-18-10-11-20(27-18)22-21(16-7-4-3-5-8-16)24-15-25(22)14-19(26)17-9-6-12-23-13-17/h3-13,15,19,26H,2,14H2,1H3
• InChIKey: FYJXMHYYUKQOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-ethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-[5-(5-ethylfuran-2-yl)-4-phenylimidazol-1-yl]-1-(pyridin-3-yl)ethanol
• 别名: 2-[5-(5-ethyl-2-furyl)-4-phenyl-1H-imidazol-1-yl]-1-pyridin-3-ylethanol

理论计算性质

JChem

• Acid pKa: 13.761552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2300408
• LogD (pH = 7.4): 3.3360898
• Log P: 3.3375502
• 摩尔折射率: 104.1702 cm^3
• 极化性: 42.48602 Å^3
• 极化表面积: 64.08 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.29
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 6