2-acetamido-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 740847
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CNC(=O)C)C
• Canonical SMILES: CN(C(=O)CNC(=O)C)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C15H17FN4O2/c1-10(21)17-8-14(22)20(2)9-12-7-18-19-15(12)11-3-5-13(16)6-4-11/h3-7H,8-9H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: SYTPQXUHGVXWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-acetamido-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-(acetylamino)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.561164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.05026383
• LogD (pH = 7.4): 0.05033574
• Log P: 0.050366096
• 摩尔折射率: 80.5929 cm^3
• 极化性: 31.211586 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.91
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5