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

• ChemBase编号: 784602
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c2n(Cc3nc(on3)CC(C)C)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H24N6O/c1-4-5-6-14-19-10-13(20-14)17-18-7-8-23(17)11-15-21-16(24-22-15)9-12(2)3/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,19,20)
• InChIKey: NYBXLPGYBRUUKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.67673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2877433
• LogD (pH = 7.4): 3.627971
• Log P: 3.6346447
• 摩尔折射率: 102.8201 cm^3
• 极化性: 35.27735 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.77
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8