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

• ChemBase编号: 702448
• 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(n[nH]c1)c1ccccc1
• Canonical SMILES: Cn1cnc(c1)c1noc(n1)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C15H12N6O/c1-21-8-12(16-9-21)14-18-15(22-20-14)11-7-17-19-13(11)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,19)
• InChIKey: AIMVXSCSAJZZEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9327435
• LogD (pH = 7.4): 2.985225
• Log P: 2.9884367
• 摩尔折射率: 103.1179 cm^3
• 极化性: 32.36657 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: 1.6
• LOG S: -2.7
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3