4-[(4-bromo-1H-pyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 33779
• 分子式: C9H8BrN3O3
• 平均质量: 286.08212
• 单一同位素质量: 284.97490313
• SMILES: c1(c(c(on1)C)Cn1ncc(c1)Br)C(=O)O
• Canonical SMILES: Brc1cnn(c1)Cc1c(C)onc1C(=O)O
• InChI: InChI=1S/C9H8BrN3O3/c1-5-7(8(9(14)15)12-16-5)4-13-3-6(10)2-11-13/h2-3H,4H2,1H3,(H,14,15)
• InChIKey: VDAQGHHETFQEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-bromo-1H-pyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 4-[(4-bromopyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
• 别名: 4-[(4-Bromo-1H-pyrazol-1-yl)methyl]-5-methylisoxazole-3-carboxylic acid

登记号

• MDL号: MFCD06805594
• PubChem SID: 160997086
• PubChem CID: 19623179

理论计算性质

• Acid pKa: 3.6780548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3195235
• LogD (pH = 7.4): -1.8128632
• Log P: 1.5018716
• 摩尔折射率: 70.6727 cm^3
• 极化性: 21.78923 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false