2-{4-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 771614
• 分子式: C13H11F4N3O
• 平均质量: 301.2395528
• 单一同位素质量: 301.08382487
• SMILES: c1(c2c(C(F)(F)F)cc(cc2)F)cn(nc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)c1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C13H11F4N3O/c1-18-12(21)7-20-6-8(5-19-20)10-3-2-9(14)4-11(10)13(15,16)17/h2-6H,7H2,1H3,(H,18,21)
• InChIKey: IFBHVMJCLLDCHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{4-[4-fluoro-2-(trifluoromethyl)phenyl]pyrazol-1-yl}-N-methylacetamide
• 别名: 2-{4-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.000408
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9635539
• LogD (pH = 7.4): 1.9635969
• Log P: 1.9635984
• 摩尔折射率: 79.0912 cm^3
• 极化性: 25.677414 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.88
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4