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

• ChemBase编号: 31279
• 分子式: C11H14ClN3O3
• 平均质量: 271.70016
• 单一同位素质量: 271.072369
• SMILES: c1(c(Cc2c([nH]nc2C)C)c(on1)C)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1noc(c1Cc1c(C)n[nH]c1C)C.Cl
• InChI: InChI=1S/C11H13N3O3.ClH/c1-5-8(6(2)13-12-5)4-9-7(3)17-14-10(9)11(15)16;/h4H2,1-3H3,(H,12,13)(H,15,16);1H
• InChIKey: GEADKNCILUJRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid hydrochloride
• IUPAC传统名: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid hydrochloride
• 别名: 4-(3,5-Dimethyl-1H-pyrazol-4-ylmethyl)-5-methyl-isoxazole-3-carboxylic acid hydrochloride

登记号

• MDL号: MFCD11506559
• PubChem SID: 160994586
• PubChem CID: 46736494

理论计算性质

• Acid pKa: 3.8706744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50225943
• LogD (pH = 7.4): -2.0010247
• Log P: 0.7291952
• 摩尔折射率: 62.6997 cm^3
• 极化性: 22.220196 Å^3
• 极化表面积: 92.01 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