ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

• ChemBase编号: 4046
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: O=C(OCC)c1c(C)nn(c1C)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1C)c1ccc(cc1)OC
• InChI: InChI=1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3
• InChIKey: ZDSXCFSUGVAQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate; ethyl 1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylate
• 别名: Ethyl 3,5-dimethyl-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate; 1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester; Ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

登记号

• CAS号: 849416-70-2
• MDL号: MFCD08443956
• PubChem SID: 46507765; 160967481
• PubChem CID: 656965

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5924761
• LogD (pH = 7.4): 2.5926077
• Log P: 2.5926094
• 摩尔折射率: 77.398 cm^3
• 极化性: 29.713392 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.88
• LOG S: -3.08
• 溶解度: 2.31e-01 g/l

分子性质

理化性质

• 熔点: 50 - 52 °C; 50-52°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%

详细说明

DrugBank - DB04469

Drug information: experimental