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

• ChemBase编号: 512904
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1c(noc1C(C)C)N1CCN(Cc2cn(cc2)C(C)C)CC1
• Canonical SMILES: CC(n1ccc(c1)CN1CCN(CC1)c1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H27N5O/c1-13(2)16-18-17(19-23-16)21-9-7-20(8-10-21)11-15-5-6-22(12-15)14(3)4/h5-6,12-14H,7-11H2,1-4H3
• InChIKey: TZVZUQUBTIQAGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9493366
• LogD (pH = 7.4): 3.3093112
• Log P: 3.4532242
• 摩尔折射率: 94.1764 cm^3
• 极化性: 34.76436 Å^3
• 极化表面积: 50.33 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.79
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5