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

• ChemBase编号: 559682
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(c2nc(no2)CN2CCN(CC2)C)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C16H20N6OS/c1-11-3-4-14(24-11)12-9-13(19-18-12)16-17-15(20-23-16)10-22-7-5-21(2)6-8-22/h3-4,9H,5-8,10H2,1-2H3,(H,18,19)
• InChIKey: IOOVRNNDDUBIPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.739429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47502518
• LogD (pH = 7.4): 2.1505702
• Log P: 2.3782713
• 摩尔折射率: 106.1545 cm^3
• 极化性: 37.281704 Å^3
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.16
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4