tert-butyl 4-{2-[3-(1H-pyrazol-5-yl)phenyl]ethyl}piperazine-1-carboxylate

• ChemBase编号: 43381
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N1CCN(CC1)CCc1cc(c2[nH]ncc2)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CCc1cccc(c1)c1ccn[nH]1)OC(C)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-20(2,3)26-19(25)24-13-11-23(12-14-24)10-8-16-5-4-6-17(15-16)18-7-9-21-22-18/h4-7,9,15H,8,10-14H2,1-3H3,(H,21,22)
• InChIKey: NOOVMWIMGKURLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-{2-[3-(1H-pyrazol-5-yl)phenyl]ethyl}piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-{2-[3-(2H-pyrazol-3-yl)phenyl]ethyl}piperazine-1-carboxylate
• 别名: tert-Butyl 4-[3-(1H-pyrazol-5-yl)phenethyl]piperazine-1-carboxylate; 4-[3-(1H-Pyrazol-5-yl)phenethyl]piperazine, N1-BOC protected; tert-butyl 4-[3-(1H-pyrazol-5-yl)phenethyl]tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-[3-(1H-pyrazol-5-yl)phenethyl]-tetrahydro-1(2H)-pyrazinecarboxylate

登记号

• MDL号: MFCD08444013
• PubChem SID: 162048144
• PubChem CID: 18526106

理论计算性质

• Acid pKa: 13.55333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0566821
• LogD (pH = 7.4): 2.583042
• Log P: 2.821979
• 摩尔折射率: 103.8073 cm^3
• 极化性: 40.96071 Å^3
• 极化表面积: 61.46 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: 88 - 90 °C; 88-90°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%