ethyl 3-(pyridin-2-yl)-1H-pyrazole-5-carboxylate

• ChemBase编号: 41778
• 分子式: C11H11N3O2
• 平均质量: 217.22394
• 单一同位素质量: 217.08512661
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C11H11N3O2/c1-2-16-11(15)10-7-9(13-14-10)8-5-3-4-6-12-8/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: UDPAIBGYGUIPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(pyridin-2-yl)-1H-pyrazole-5-carboxylate; ethyl 5-(pyridin-2-yl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 5-(pyridin-2-yl)-2H-pyrazole-3-carboxylate; ethyl 5-(pyridin-2-yl)-1H-pyrazole-3-carboxylate
• 别名: Ethyl 3-(2-pyridinyl)-1H-pyrazole-5-carboxylate; 5-(Ethoxycarbonyl)-3-(pyridin-2-yl)-1H-pyrazole; 2-[5-(Ethoxycarbonyl)-1H-pyrazol-3-yl]pyridine; Ethyl 3-(pyridin-2-yl)-1H-pyrazole-5-carboxylate; ethyl 5-(pyridin-2-yl)-1H-pyrazole-3-carboxylate

登记号

• CAS号: 174139-65-2
• MDL号: MFCD12827769
• PubChem SID: 162046541
• PubChem CID: 612416

理论计算性质

• Acid pKa: 8.499645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5524633
• LogD (pH = 7.4): 1.5265133
• Log P: 1.5589694
• 摩尔折射率: 58.6321 cm^3
• 极化性: 23.461372 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 96 - 98 °C; 96-98°C

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%; 98%