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

• ChemBase编号: 830851
• 分子式: C23H18N6O
• 平均质量: 394.42862
• 单一同位素质量: 394.15420923
• SMILES: c1(nc(on1)CCn1c(c(nc1)c1ccccc1)c1ccncc1)c1ncccc1
• Canonical SMILES: n1ccc(cc1)c1n(CCc2onc(n2)c2ccccn2)cnc1c1ccccc1
• InChI: InChI=1S/C23H18N6O/c1-2-6-17(7-3-1)21-22(18-9-13-24-14-10-18)29(16-26-21)15-11-20-27-23(28-30-20)19-8-4-5-12-25-19/h1-10,12-14,16H,11,15H2
• InChIKey: MSURTKCSEAQRLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4801826
• LogD (pH = 7.4): 3.7729568
• Log P: 3.7780087
• 摩尔折射率: 123.6678 cm^3
• 极化性: 45.809883 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.04
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 6