2-(dimethylamino)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 342385
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)C(c1cccc(c1)C)N(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H26N4O/c1-6-22(13-15-11-19-21(5)12-15)18(23)17(20(3)4)16-9-7-8-14(2)10-16/h7-12,17H,6,13H2,1-5H3
• InChIKey: UHFDBIBTSSAORJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-ethyl-2-(3-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-N-ethyl-2-(3-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): 0.3754933
• LogD (pH = 7.4): 1.968065
• Log P: 2.2675543
• 摩尔折射率: 105.352 cm^3
• 极化性: 35.876377 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: 2.24
• LOG S: -3.41
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6