ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate

• ChemBase编号: 3881
• 分子式: C8H12N2O2
• 平均质量: 168.19308
• 单一同位素质量: 168.08987763
• SMILES: O=C(OCC)c1c(C)n[nH]c1C
• Canonical SMILES: CCOC(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)
• InChIKey: BCKARVLFIJPHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-2H-pyrazole-4-carboxylate; ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
• 别名: Ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate; 3,5-Dimethyl-4-(ethoxycarbonyl)-1H-pyrazole; ethyl 3,5-dimethyl-1H-4-pyrazolecarboxylate; 3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

登记号

• CAS号: 35691-93-1
• MDL号: MFCD00159638
• PubChem SID: 46506928; 160967317
• PubChem CID: 215436

理论计算性质

JChem

• Acid pKa: 9.114213
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.96809053
• LogD (pH = 7.4): 0.9605391
• Log P: 0.9686462
• 摩尔折射率: 46.2605 cm^3
• 极化性: 16.966255 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.3
• LOG S: -0.65
• 溶解度: 3.76e+01 g/l

分子性质

理化性质

• 熔点: 58 - 60°C; 92 - 94 °C; 92-94°C; 95-96°C
• 疏水性(logP): 1.685

安全信息

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

产品相关信息

• 纯度: >95%; 95%; 97%; 98%

详细说明

DrugBank - DB04271

Drug information: experimental