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

• ChemBase编号: 624448
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: n1(c(ncc1)c1ccncc1)c1cc(c2nc(no2)CC)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)n1ccnc1c1ccncc1
• InChI: InChI=1S/C18H15N5O/c1-2-16-21-18(24-22-16)14-4-3-5-15(12-14)23-11-10-20-17(23)13-6-8-19-9-7-13/h3-12H,2H2,1H3
• InChIKey: WBUVOTNNJIMMDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.138723
• LogD (pH = 7.4): 3.5453305
• Log P: 3.5547614
• 摩尔折射率: 121.9201 cm^3
• 极化性: 35.787117 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.44
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4