2-(5-{[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

• ChemBase编号: 498019
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: c1(nc(on1)CN1CCN(C(=O)c2sccc2)CC1)c1nccnc1
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C16H16N6O2S/c23-16(13-2-1-9-25-13)22-7-5-21(6-8-22)11-14-19-15(20-24-14)12-10-17-3-4-18-12/h1-4,9-10H,5-8,11H2
• InChIKey: MCJJXFIVPKHXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC传统名: 2-(5-{[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• 别名: 2-(5-{[4-(2-thienylcarbonyl)-1-piperazinyl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.85480314
• LogD (pH = 7.4): 0.94675946
• Log P: 0.9480673
• 摩尔折射率: 103.1508 cm^3
• 极化性: 35.114666 Å^3
• 极化表面积: 88.25 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: 7
• 质子供体: 0
• Log P: 0.11
• LOG S: -0.9
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4