5-{2-[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 715504
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(c2ncnn2CC)c(ncn1CCc1nc(no1)C(C)C)c1ccccc1
• Canonical SMILES: CCn1ncnc1c1n(CCc2onc(n2)C(C)C)cnc1c1ccccc1
• InChI: InChI=1S/C20H23N7O/c1-4-27-20(21-12-23-27)18-17(15-8-6-5-7-9-15)22-13-26(18)11-10-16-24-19(14(2)3)25-28-16/h5-9,12-14H,4,10-11H2,1-3H3
• InChIKey: FSVDCKCEBRHWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{2-[5-(2-ethyl-1,2,4-triazol-3-yl)-4-phenylimidazol-1-yl]ethyl}-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-{2-[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-3-isopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.521654
• LogD (pH = 7.4): 3.561071
• Log P: 3.5616004
• 摩尔折射率: 129.5598 cm^3
• 极化性: 41.560852 Å^3
• 极化表面积: 87.45 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: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.16
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 7