5-chloro-1-methyl-3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 95747
• 分子式: C13H8ClF6N3O
• 平均质量: 371.6655392
• 单一同位素质量: 371.02600889
• SMILES: n1c(c(c(n1C)Cl)C(=O)Nc1ccc(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Cl)C(=O)Nc1ccc(cc1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H8ClF6N3O/c1-23-10(14)8(9(22-23)13(18,19)20)11(24)21-7-4-2-6(3-5-7)12(15,16)17/h2-5H,1H3,(H,21,24)
• InChIKey: ARNKONOSMZFURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1-methyl-3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-chloro-1-methyl-3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
• 别名: N4-[4-(trifluoromethyl)phenyl]-5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide

登记号

• MDL号: MFCD00219057
• PubChem SID: 162082396
• PubChem CID: 2780329

理论计算性质

• Acid pKa: 10.009783
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9535804
• LogD (pH = 7.4): 3.9525812
• Log P: 3.9535933
• 摩尔折射率: 86.8762 cm^3
• 极化性: 26.341074 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true