1-tert-butyl-5-methyl-N-[3-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 96748
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: n1c(cc(n1C(C)(C)C)C)C(=O)Nc1cc(ccc1)OC(F)(F)F
• Canonical SMILES: O=C(c1nn(c(c1)C)C(C)(C)C)Nc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/c1-10-8-13(21-22(10)15(2,3)4)14(23)20-11-6-5-7-12(9-11)24-16(17,18)19/h5-9H,1-4H3,(H,20,23)
• InChIKey: BWPJEOWGCVIJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-methyl-N-[3-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-tert-butyl-5-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
• 别名: 1-(tert-Butyl)-5-methyl-N-[3-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide

登记号

• MDL号: MFCD01765471
• PubChem SID: 162083397
• PubChem CID: 2782031

理论计算性质

• Acid pKa: 10.239068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.563464
• LogD (pH = 7.4): 4.562876
• Log P: 4.5634737
• 摩尔折射率: 92.1485 cm^3
• 极化性: 30.659365 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