3-acetyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 480715
• 分子式: C15H14F3N3O2
• 平均质量: 325.2857696
• 单一同位素质量: 325.10381136
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O2/c1-9(22)12-8-13(21-20-12)14(23)19-7-6-10-4-2-3-5-11(10)15(16,17)18/h2-5,8H,6-7H2,1H3,(H,19,23)(H,20,21)
• InChIKey: NXLCLLNCXQMBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8670673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.104412
• LogD (pH = 7.4): 1.9823608
• Log P: 2.1062279
• 摩尔折射率: 78.9701 cm^3
• 极化性: 28.216217 Å^3
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.03
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6