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

• ChemBase编号: 751869
• 分子式: C22H19N3O
• 平均质量: 341.40576
• 单一同位素质量: 341.15281224
• SMILES: n1c(c(n(c1)CCc1ncccc1)c1cc(O)ccc1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)c1n(CCc2ccccn2)cnc1c1ccccc1
• InChI: InChI=1S/C22H19N3O/c26-20-11-6-9-18(15-20)22-21(17-7-2-1-3-8-17)24-16-25(22)14-12-19-10-4-5-13-23-19/h1-11,13,15-16,26H,12,14H2
• InChIKey: OFGAZISLNQRDED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.67805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.730211
• LogD (pH = 7.4): 4.1899357
• Log P: 4.2004743
• 摩尔折射率: 102.3012 cm^3
• 极化性: 41.999023 Å^3
• 极化表面积: 50.94 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: 3.71
• LOG S: -2.98
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5