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

• ChemBase编号: 361572
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(C(=O)C(c1cccc(c1)C)N(C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H28N4O/c1-6-22(13-16-12-20-23(7-2)14-16)19(24)18(21(4)5)17-10-8-9-15(3)11-17/h8-12,14,18H,6-7,13H2,1-5H3
• InChIKey: YCEBRCXUTRBLMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73230636
• LogD (pH = 7.4): 2.324873
• Log P: 2.6243622
• 摩尔折射率: 110.1006 cm^3
• 极化性: 37.719856 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.96
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7