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

• ChemBase编号: 823613
• 分子式: C15H12N6O
• 平均质量: 292.29538
• 单一同位素质量: 292.10725903
• SMILES: n1c(noc1Cn1c(c2nc[nH]c2)ncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)Cn1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C15H12N6O/c1-2-4-11(5-3-1)14-19-13(22-20-14)9-21-7-6-17-15(21)12-8-16-10-18-12/h1-8,10H,9H2,(H,16,18)
• InChIKey: QFXZWSBEBVMIAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 101.5607 cm^3
• 极化性: 30.973846 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.294245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1637208
• LogD (pH = 7.4): 2.3700886
• Log P: 2.37353

Provided by Chembridge

• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.26