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

• ChemBase编号: 439692
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(c2n(ccn2)CCc2nc(on2)c2ccccc2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N6O/c1-12-15(20-11-19-12)16-18-8-10-23(16)9-7-14-21-17(24-22-14)13-5-3-2-4-6-13/h2-6,8,10-11H,7,9H2,1H3,(H,19,20)
• InChIKey: OMHWVQHGEHDMBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.191494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6560333
• LogD (pH = 7.4): 2.2390127
• Log P: 2.2535524
• 摩尔折射率: 110.9753 cm^3
• 极化性: 34.488247 Å^3
• 极化表面积: 85.42 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: 1
• Log P: 2.57
• LOG S: -3.73
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5