2,2-dimethyl-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

• ChemBase编号: 121087
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: C1(C(C1C(=O)O)(C)C)c1nc(no1)c1ccncc1
• Canonical SMILES: OC(=O)C1C(C1(C)C)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C13H13N3O3/c1-13(2)8(9(13)12(17)18)11-15-10(16-19-11)7-3-5-14-6-4-7/h3-6,8-9H,1-2H3,(H,17,18)
• InChIKey: HQEDRGGDFZADQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
• IUPAC传统名: 2,2-dimethyl-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
• 别名: 2,2-dimethyl-3-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)cyclopropanecarboxylic acid

登记号

• PubChem SID: 162215440
• PubChem CID: 60179957

理论计算性质

• Acid pKa: 4.2689548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4892719
• LogD (pH = 7.4): -1.2511683
• Log P: 1.5941072
• 摩尔折射率: 77.0318 cm^3
• 极化性: 25.701939 Å^3
• 极化表面积: 89.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true