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

• ChemBase编号: 614239
• 分子式: C12H14N6O
• 平均质量: 258.27916
• 单一同位素质量: 258.1229091
• SMILES: c1(c2n(ccn2)C)n(Cc2nc(on2)CC)ccn1
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C12H14N6O/c1-3-10-15-9(16-19-10)8-18-7-5-14-12(18)11-13-4-6-17(11)2/h4-7H,3,8H2,1-2H3
• InChIKey: JAYJBRXZUPENAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.330734
• LogD (pH = 7.4): 1.4500991
• Log P: 1.4518855
• 摩尔折射率: 90.635 cm^3
• 极化性: 25.442663 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.87
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4