2,2,2-trifluoroethyl N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbamate

• ChemBase编号: 264727
• 分子式: C11H16F3N3O2
• 平均质量: 279.2588496
• 单一同位素质量: 279.11946143
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)OCC(F)(F)F
• InChI: InChI=1S/C11H16F3N3O2/c1-10(2,3)7-5-8(17(4)16-7)15-9(18)19-6-11(12,13)14/h5H,6H2,1-4H3,(H,15,18)
• InChIKey: MNCDKTOJODKTPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(5-tert-butyl-2-methylpyrazol-3-yl)carbamate
• 别名: 2,2,2-trifluoroethyl 3-tert-butyl-1-methyl-1H-pyrazol-5-ylcarbamate

登记号

• MDL号: MFCD19381845
• PubChem SID: 164320637
• PubChem CID: 53616786

理论计算性质

• Acid pKa: 13.789998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2331765
• LogD (pH = 7.4): 3.2333982
• Log P: 3.2334013
• 摩尔折射率: 74.4453 cm^3
• 极化性: 23.121065 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.576

产品相关信息

• 纯度: 95%