ethyl 3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxylate

• ChemBase编号: 82089
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: n1c(C(C)(C)C)cc(n1Cc1c(cc(cc1C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(nn1Cc1c(C)cc(cc1C)C)C(C)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-8-24-19(23)17-11-18(20(5,6)7)21-22(17)12-16-14(3)9-13(2)10-15(16)4/h9-11H,8,12H2,1-7H3
• InChIKey: FAOFWPUQYMFDIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxylate
• IUPAC传统名: ethyl 5-tert-butyl-2-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate
• 别名: Ethyl 3-tert-butyl-1-(2,4,6-trimethylbenzyl)-1H-pyrazole-5-carboxylate

登记号

• MDL号: MFCD01571363
• PubChem SID: 162069208
• PubChem CID: 2747251

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.877016
• LogD (pH = 7.4): 5.8770356
• Log P: 5.8770356
• 摩尔折射率: 109.6429 cm^3
• 极化性: 37.340595 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 72-74°C

安全信息

• 保存注意事项: Irritant