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

• ChemBase编号: 428624
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)Cc1cc(no1)C(C)C
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C20H22N6O/c1-4-26-20(21-12-23-26)19-18(15-8-6-5-7-9-15)22-13-25(19)11-16-10-17(14(2)3)24-27-16/h5-10,12-14H,4,11H2,1-3H3
• InChIKey: SYGGDFNCFMYBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(4-phenyl-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H-imidazol-5-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{3-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-5-phenylimidazol-4-yl}-1,2,4-triazole
• 别名: 1-ethyl-5-{1-[(3-isopropylisoxazol-5-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): 3.5037453
• LogD (pH = 7.4): 3.5379024
• Log P: 3.5383592
• 摩尔折射率: 126.2039 cm^3
• 极化性: 40.677082 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.17
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6