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

• ChemBase编号: 607235
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(n(Cc2nc(on2)CC(C)C)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: CC(Cc1onc(n1)Cn1ccnc1c1ccc(o1)c1n[nH]cc1)C
• InChI: InChI=1S/C17H18N6O2/c1-11(2)9-16-20-15(22-25-16)10-23-8-7-18-17(23)14-4-3-13(24-14)12-5-6-19-21-12/h3-8,11H,9-10H2,1-2H3,(H,19,21)
• InChIKey: GNQWURAXHRGVEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.106222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.910339
• LogD (pH = 7.4): 2.987346
• Log P: 2.9884374
• 摩尔折射率: 102.6877 cm^3
• 极化性: 35.812405 Å^3
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.98
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 6