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

• ChemBase编号: 449720
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(nc(on1)CN1CCN(Cc2n(ccn2)C)CC1)c1sccc1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C16H20N6OS/c1-20-5-4-17-14(20)11-21-6-8-22(9-7-21)12-15-18-16(19-23-15)13-3-2-10-24-13/h2-5,10H,6-9,11-12H2,1H3
• InChIKey: HXPGBZGKWQHTCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42880106
• LogD (pH = 7.4): 1.6404413
• Log P: 1.6862026
• 摩尔折射率: 104.686 cm^3
• 极化性: 35.949127 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: 7
• 质子供体: 0
• Log P: 1.36
• LOG S: -0.91
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5