potassium 5-(pyridin-4-yl)-1,3,4-oxadiazole-2-carboxylate

• ChemBase编号: 247614
• 分子式: C8H4KN3O3
• 平均质量: 229.23396
• 单一同位素质量: 228.98897268
• SMILES: c1(oc(nn1)c1ccncc1)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)c1nnc(o1)c1ccncc1.[K+]
• InChI: InChI=1S/C8H5N3O3.K/c12-8(13)7-11-10-6(14-7)5-1-3-9-4-2-5;/h1-4H,(H,12,13);/q;+1/p-1
• InChIKey: GZKYBSPMGFNJJX-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 5-(pyridin-4-yl)-1,3,4-oxadiazole-2-carboxylate
• IUPAC传统名: potassium 5-(pyridin-4-yl)-1,3,4-oxadiazole-2-carboxylate
• 别名: potassium 5-(pyridin-4-yl)-1,3,4-oxadiazole-2-carboxylate

登记号

• PubChem SID: 164303524
• PubChem CID: 71758263

理论计算性质

• Acid pKa: 2.7634706
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0109649
• LogD (pH = 7.4): -3.7097914
• Log P: -0.6773305
• 摩尔折射率: 67.4988 cm^3
• 极化性: 17.171825 Å^3
• 极化表面积: 91.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -4.864

产品相关信息

• 纯度: 95%