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

• ChemBase编号: 669894
• 分子式: C15H15F4N3O
• 平均质量: 329.2927128
• 单一同位素质量: 329.115125
• SMILES: C(c1cc(c(CNC(=O)CCCc2c[nH]nc2)cc1)F)(F)(F)F
• Canonical SMILES: O=C(NCc1ccc(cc1F)C(F)(F)F)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H15F4N3O/c16-13-6-12(15(17,18)19)5-4-11(13)9-20-14(23)3-1-2-10-7-21-22-8-10/h4-8H,1-3,9H2,(H,20,23)(H,21,22)
• InChIKey: BEHVSJPNDROVCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.032721
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9659286
• LogD (pH = 7.4): 2.9660697
• Log P: 2.9660723
• 摩尔折射率: 77.7766 cm^3
• 极化性: 28.067234 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.25
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7