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

• ChemBase编号: 752489
• 分子式: C15H12N6O
• 平均质量: 292.29538
• 单一同位素质量: 292.10725903
• SMILES: n1c(c2ncn(c2)C)noc1c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: Cn1cnc(c1)c1noc(n1)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C15H12N6O/c1-21-8-12(18-9-21)14-19-15(22-20-14)11-5-3-2-4-10(11)13-16-6-7-17-13/h2-9H,1H3,(H,16,17)
• InChIKey: MQDRLCRRDQSMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1H-imidazol-2-yl)phenyl]-3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(1H-imidazol-2-yl)phenyl]-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(1H-imidazol-2-yl)phenyl]-3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 12.357012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8862562
• LogD (pH = 7.4): 2.5124714
• Log P: 2.532646
• 摩尔折射率: 112.7227 cm^3
• 极化性: 31.674458 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3