5-chloro-1-methyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 95780
• 分子式: C12H9ClF3N3O2
• 平均质量: 319.6669696
• 单一同位素质量: 319.03353888
• SMILES: n1cc(c(n1C)Cl)C(=O)Nc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: O=C(c1cnn(c1Cl)C)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H9ClF3N3O2/c1-19-10(13)9(6-17-19)11(20)18-7-2-4-8(5-3-7)21-12(14,15)16/h2-6H,1H3,(H,18,20)
• InChIKey: QZOYEVQBZWSRHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1-methyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-chloro-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
• 别名: 5-chloro-1-methyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxamide

登记号

• MDL号: MFCD02089686
• PubChem SID: 162082429
• PubChem CID: 2780380

理论计算性质

• Acid pKa: 10.512159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.243148
• LogD (pH = 7.4): 3.2428389
• Log P: 3.2431576
• 摩尔折射率: 78.3711 cm^3
• 极化性: 25.542126 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true