2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 481672
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N(CCc1cn(nc1)C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N(CCc1cnn(c1)C)C)C
• InChI: InChI=1S/C17H23FN4O/c1-20(2)16(14-7-5-6-8-15(14)18)17(23)21(3)10-9-13-11-19-22(4)12-13/h5-8,11-12,16H,9-10H2,1-4H3
• InChIKey: MIUDDEODFNFZEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9558313
• LogD (pH = 7.4): 1.7946626
• Log P: 1.828688
• 摩尔折射率: 100.5336 cm^3
• 极化性: 33.772236 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6