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

• ChemBase编号: 830643
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1cnc(c1c1ncnn1CC)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-3-15-10-16(26-23-15)11-24-13-21-17(14-8-6-5-7-9-14)18(24)19-20-12-22-25(19)4-2/h5-9,12-13,16H,3-4,10-11H2,1-2H3
• InChIKey: AQGSMXSYEHJZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-phenylimidazol-4-yl}-1,2,4-triazole
• 别名: 1-ethyl-5-{1-[(3-ethyl-4,5-dihydroisoxazol-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1244676
• LogD (pH = 7.4): 3.1746204
• Log P: 3.1752872
• 摩尔折射率: 121.4461 cm^3
• 极化性: 39.5573 Å^3
• 极化表面积: 70.12 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: 4.34
• LOG S: -5.46
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6