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

• ChemBase编号: 734878
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(c2n(CCc3n(cnn3)CC)ccn2)cc(no1)c1ccccc1
• Canonical SMILES: CCn1cnnc1CCn1ccnc1c1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H18N6O/c1-2-23-13-20-21-17(23)8-10-24-11-9-19-18(24)16-12-15(22-25-16)14-6-4-3-5-7-14/h3-7,9,11-13H,2,8,10H2,1H3
• InChIKey: RGCIAZLTOWTIRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9135013
• LogD (pH = 7.4): 1.9564781
• Log P: 1.9570589
• 摩尔折射率: 106.5501 cm^3
• 极化性: 37.02009 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6