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

• ChemBase编号: 324303
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)Cc1noc(c1)CC(C)C
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)Cc1noc(c1)CC(C)C
• InChI: InChI=1S/C21H24N6O/c1-4-27-21(22-13-24-27)20-19(16-8-6-5-7-9-16)23-14-26(20)12-17-11-18(28-25-17)10-15(2)3/h5-9,11,13-15H,4,10,12H2,1-3H3
• InChIKey: VXIRKOVNPNMDIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(1-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-(3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5-phenylimidazol-4-yl)-1,2,4-triazole
• 别名: 1-ethyl-5-{1-[(5-isobutylisoxazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1H-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): 3.7437317
• LogD (pH = 7.4): 3.7781487
• Log P: 3.7786093
• 摩尔折射率: 130.8346 cm^3
• 极化性: 42.521347 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: 4.42
• LOG S: -5.72
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 7