2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pyrazine

• ChemBase编号: 617826
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c1(oc(nn1)C1CC1)N1CCN(c2nccnc2)CC1
• Canonical SMILES: c1cnc(cn1)N1CCN(CC1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C13H16N6O/c1-2-10(1)12-16-17-13(20-12)19-7-5-18(6-8-19)11-9-14-3-4-15-11/h3-4,9-10H,1-2,5-8H2
• InChIKey: IBKVMKFURLQTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pyrazine
• 别名: 2-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5470848
• LogD (pH = 7.4): 0.54719144
• Log P: 0.5471928
• 摩尔折射率: 75.2737 cm^3
• 极化性: 26.937866 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.0
• LOG S: -2.55
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 3