2-(3-fluoro-4-methylphenyl)-N-[1-(propan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 852182
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: c1(n(ncc1)C(C)C)NC(=O)Cc1cc(c(cc1)C)F
• Canonical SMILES: O=C(Nc1ccnn1C(C)C)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C15H18FN3O/c1-10(2)19-14(6-7-17-19)18-15(20)9-12-5-4-11(3)13(16)8-12/h4-8,10H,9H2,1-3H3,(H,18,20)
• InChIKey: RAXBHWDXYMWGLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methylphenyl)-N-[1-(propan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(3-fluoro-4-methylphenyl)-N-(2-isopropylpyrazol-3-yl)acetamide
• 别名: 2-(3-fluoro-4-methylphenyl)-N-(1-isopropyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.414242
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9918783
• LogD (pH = 7.4): 2.991952
• Log P: 2.9919534
• 摩尔折射率: 88.2246 cm^3
• 极化性: 28.491657 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: 2.7
• LOG S: -3.52
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4