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

• ChemBase编号: 488495
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(Cc1cn(nc1)C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N(Cc1cnn(c1)C)C)C
• InChI: InChI=1S/C17H24N4O/c1-13-8-6-7-9-15(13)16(19(2)3)17(22)20(4)11-14-10-18-21(5)12-14/h6-10,12,16H,11H2,1-5H3
• InChIKey: AWJNOQPDUCBEBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.032714423
• LogD (pH = 7.4): 1.5838379
• Log P: 1.9107462
• 摩尔折射率: 100.6034 cm^3
• 极化性: 34.033382 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.7
• LOG S: -2.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5