N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide

• ChemBase编号: 657300
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(c(cc(n1)C)CNC(=O)C(c1ccc(cc1)C)N(C)C)C
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)NCc1cc(nn1C)C)N(C)C
• InChI: InChI=1S/C17H24N4O/c1-12-6-8-14(9-7-12)16(20(3)4)17(22)18-11-15-10-13(2)19-21(15)5/h6-10,16H,11H2,1-5H3,(H,18,22)
• InChIKey: SZJVXZVYQRJFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.834122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13768356
• LogD (pH = 7.4): 1.4474897
• Log P: 1.7384415
• 摩尔折射率: 100.1757 cm^3
• 极化性: 33.952797 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.89
• LOG S: -3.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5