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

• ChemBase编号: 595652
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c2nc(c[nH]2)C)c(ncn1CCc1nc(no1)C(C)C)c1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)c1n(CCc2onc(n2)C(C)C)cnc1c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-13(2)19-24-16(27-25-19)9-10-26-12-22-17(15-7-5-4-6-8-15)18(26)20-21-11-14(3)23-20/h4-8,11-13H,9-10H2,1-3H3,(H,21,23)
• InChIKey: FHFGIFHTVNLDIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.92

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.428831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2935188
• LogD (pH = 7.4): 3.6334355
• Log P: 3.6399117
• 摩尔折射率: 114.28 cm^3
• 极化性: 40.61211 Å^3
• 极化表面积: 85.42 Å^2