2-(5-fluoro-2-methylphenyl)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 755135
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)Cc1c(ccc(c1)F)C)C
• Canonical SMILES: O=C(Cc1cc(F)ccc1C)NC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H22FN3O/c1-14-9-10-18(22)11-17(14)12-21(26)24-15(2)20-13-23-25(16(20)3)19-7-5-4-6-8-19/h4-11,13,15H,12H2,1-3H3,(H,24,26)
• InChIKey: PFUWHTWFFRHKLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.79305
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1101847
• LogD (pH = 7.4): 4.1102777
• Log P: 4.110279
• 摩尔折射率: 101.8849 cm^3
• 极化性: 38.743282 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.82
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5