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

• ChemBase编号: 547464
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c2n(Cc3nc(on3)C3OCCC3)ccn2)n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nccn1Cc1noc(n1)C1CCCO1)C
• InChI: InChI=1S/C17H22N6O2/c1-11(2)8-12-9-13(21-20-12)16-18-5-6-23(16)10-15-19-17(25-22-15)14-4-3-7-24-14/h5-6,9,11,14H,3-4,7-8,10H2,1-2H3,(H,20,21)
• InChIKey: YMSXBVOSAQITOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.925145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6211126
• LogD (pH = 7.4): 2.7197976
• Log P: 2.721239
• 摩尔折射率: 104.0696 cm^3
• 极化性: 35.337067 Å^3
• 极化表面积: 94.65 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: 0.64
• LOG S: -2.24
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6