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

• ChemBase编号: 439841
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: c1(cn(nc1)C)CN(C(=O)Cc1c(ccc(c1)F)C)CC
• Canonical SMILES: CCN(C(=O)Cc1cc(F)ccc1C)Cc1cnn(c1)C
• InChI: InChI=1S/C16H20FN3O/c1-4-20(11-13-9-18-19(3)10-13)16(21)8-14-7-15(17)6-5-12(14)2/h5-7,9-10H,4,8,11H2,1-3H3
• InChIKey: HMTLPWXJDBKTLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4165876
• LogD (pH = 7.4): 2.416667
• Log P: 2.4166682
• 摩尔折射率: 92.5034 cm^3
• 极化性: 30.331783 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 1.76
• LOG S: -2.81
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5