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

• ChemBase编号: 850927
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Cc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N(C)C)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H22N4O/c1-11-15(12(2)19-18-11)10-17-16(21)9-13-5-7-14(8-6-13)20(3)4/h5-8H,9-10H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: WPORKKSKZLMUMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.933298
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3982157
• LogD (pH = 7.4): 1.4939998
• Log P: 1.49536
• 摩尔折射率: 86.5543 cm^3
• 极化性: 31.802818 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.56
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5