2-(2-{4-phenyl-1-[2-(pyridin-4-yl)ethyl]-1H-imidazol-5-yl}phenoxy)ethan-1-ol

• ChemBase编号: 501455
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: c1(c(ncn1CCc1ccncc1)c1ccccc1)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1n(CCc2ccncc2)cnc1c1ccccc1
• InChI: InChI=1S/C24H23N3O2/c28-16-17-29-22-9-5-4-8-21(22)24-23(20-6-2-1-3-7-20)26-18-27(24)15-12-19-10-13-25-14-11-19/h1-11,13-14,18,28H,12,15-17H2
• InChIKey: DJVBVJORDLMJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-phenyl-1-[2-(pyridin-4-yl)ethyl]-1H-imidazol-5-yl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{5-phenyl-3-[2-(pyridin-4-yl)ethyl]imidazol-4-yl}phenoxy)ethanol
• 别名: 2-{2-[4-phenyl-1-(2-pyridin-4-ylethyl)-1H-imidazol-5-yl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1943958
• LogD (pH = 7.4): 3.618643
• Log P: 3.6264427
• 摩尔折射率: 113.6536 cm^3
• 极化性: 46.328125 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.07
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 8