2-[4-(dimethylamino)phenyl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 659468
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(nccc1)c1ccc(CN(C(=O)Cc2ccc(N(C)C)cc2)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H24N4O/c1-23(2)19-9-5-17(6-10-19)15-21(26)24(3)16-18-7-11-20(12-8-18)25-14-4-13-22-25/h4-14H,15-16H2,1-3H3
• InChIKey: IMMKTVHFYZZXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[4-(dimethylamino)phenyl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0753717
• LogD (pH = 7.4): 3.168414
• Log P: 3.169739
• 摩尔折射率: 106.3841 cm^3
• 极化性: 40.413254 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: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6