3-[5-(5-ethyl-1-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]propanoic acid

• ChemBase编号: 72114
• 分子式: C11H14N4O3
• 平均质量: 250.25386
• 单一同位素质量: 250.10659033
• SMILES: c1(c2nnc(o2)CCC(=O)O)nn(c(c1)CC)C
• Canonical SMILES: CCc1cc(nn1C)c1nnc(o1)CCC(=O)O
• InChI: InChI=1S/C11H14N4O3/c1-3-7-6-8(14-15(7)2)11-13-12-9(18-11)4-5-10(16)17/h6H,3-5H2,1-2H3,(H,16,17)
• InChIKey: DSBQNUCBMGLUGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-ethyl-1-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(5-ethyl-1-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]propanoic acid
• 别名: 3-[5-(5-Ethyl-1-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]propanoic acid

登记号

• PubChem SID: 162104150
• PubChem CID: 54857046

理论计算性质

• Acid pKa: 4.0604153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.98846173
• LogD (pH = 7.4): -2.660263
• Log P: 0.46317738
• 摩尔折射率: 85.6243 cm^3
• 极化性: 24.044277 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT