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

• ChemBase编号: 844444
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: n1[nH]c(cc1C)CC(NC(=O)Cc1c(ccc(c1)F)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Cc1cc(F)ccc1C
• InChI: InChI=1S/C16H20FN3O/c1-10-4-5-14(17)8-13(10)9-16(21)18-11(2)6-15-7-12(3)19-20-15/h4-5,7-8,11H,6,9H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: MNONKDCQCIAXHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.53532
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2390888
• LogD (pH = 7.4): 2.2403972
• Log P: 2.2404141
• 摩尔折射率: 81.3953 cm^3
• 极化性: 30.334408 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.13
• LOG S: -3.13
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5