2-(4-{4-phenyl-1-[2-(pyridin-3-yl)ethyl]-1H-imidazol-5-yl}phenoxy)ethan-1-ol

• ChemBase编号: 472289
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: n1c(c(n(c1)CCc1cnccc1)c1ccc(cc1)OCCO)c1ccccc1
• Canonical SMILES: OCCOc1ccc(cc1)c1n(cnc1c1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C24H23N3O2/c28-15-16-29-22-10-8-21(9-11-22)24-23(20-6-2-1-3-7-20)26-18-27(24)14-12-19-5-4-13-25-17-19/h1-11,13,17-18,28H,12,14-16H2
• InChIKey: LXVLSCPTVFACBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.115278
• LogD (pH = 7.4): 3.6169333
• Log P: 3.6264427
• 摩尔折射率: 113.6536 cm^3
• 极化性: 46.32224 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.55
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 8