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

• ChemBase编号: 514002
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)N(CCc1cn(nc1)C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N(CCc1cnn(c1)C)C)C
• InChI: InChI=1S/C18H26N4O/c1-14-8-6-7-9-16(14)17(20(2)3)18(23)21(4)11-10-15-12-19-22(5)13-15/h6-9,12-13,17H,10-11H2,1-5H3
• InChIKey: YOQQEGSBUQHKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-2-(2-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-N-methyl-2-(2-methylphenyl)-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): 0.25546083
• LogD (pH = 7.4): 1.8722434
• Log P: 2.1994076
• 摩尔折射率: 105.3584 cm^3
• 极化性: 35.878498 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: 1.89
• LOG S: -3.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6