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

• ChemBase编号: 441479
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(noc1C(C)C)N1CCN(Cc2ccc(n3cncc3)cc2)CC1
• Canonical SMILES: CC(c1onc(n1)N1CCN(CC1)Cc1ccc(cc1)n1cncc1)C
• InChI: InChI=1S/C19H24N6O/c1-15(2)18-21-19(22-26-18)24-11-9-23(10-12-24)13-16-3-5-17(6-4-16)25-8-7-20-14-25/h3-8,14-15H,9-13H2,1-2H3
• InChIKey: GZYGBFWDTRZXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazine
• IUPAC传统名: 1-{[4-(imidazol-1-yl)phenyl]methyl}-4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazine
• 别名: 1-[4-(1H-imidazol-1-yl)benzyl]-4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.96761173
• LogD (pH = 7.4): 2.887066
• Log P: 3.1394455
• 摩尔折射率: 113.3019 cm^3
• 极化性: 38.69425 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.95
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5