N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-N-methyl-2-(4-methylphenyl)acetamide

• ChemBase编号: 319667
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(n(nc1)C)C)CN(C(=O)C(c1ccc(cc1)C)N(C)C)C
• Canonical SMILES: CN(C(C(=O)N(Cc1cnn(c1C)C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H26N4O/c1-13-7-9-15(10-8-13)17(20(3)4)18(23)21(5)12-16-11-19-22(6)14(16)2/h7-11,17H,12H2,1-6H3
• InChIKey: YPYIEODSYYIUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-N-methyl-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19902237
• LogD (pH = 7.4): 1.8008423
• Log P: 2.1103077
• 摩尔折射率: 105.7531 cm^3
• 极化性: 35.796684 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: 2.16
• LOG S: -3.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5