ethyl 2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate

• ChemBase编号: 43847
• 分子式: C12H15N3O4S
• 平均质量: 297.3302
• 单一同位素质量: 297.07832698
• SMILES: n1(c2nc(cs2)C(=O)OCC)c(=O)c(c([nH]1)C)CCO
• Canonical SMILES: OCCc1c(C)[nH]n(c1=O)c1scc(n1)C(=O)OCC
• InChI: InChI=1S/C12H15N3O4S/c1-3-19-11(18)9-6-20-12(13-9)15-10(17)8(4-5-16)7(2)14-15/h6,14,16H,3-5H2,1-2H3
• InChIKey: GKSFJOKSVQRZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate; Ethyl 2-[4-(2-hydroxyethyl)-3-methyl-5-oxo-2,5-dih ydro-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylate

登记号

• MDL号: MFCD09027096
• PubChem SID: 162048610
• PubChem CID: 18526270

理论计算性质

• Acid pKa: 7.3883286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.56425077
• LogD (pH = 7.4): 0.28841144
• Log P: 0.56949633
• 摩尔折射率: 84.1054 cm^3
• 极化性: 27.605984 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169 - 171 °C; 169-171°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%