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

• ChemBase编号: 596723
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1(ncc(c1)CN(C(=O)Cc1ccc(N(C)C)cc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)Cc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C21H23FN4O/c1-24(2)19-8-4-16(5-9-19)12-21(27)25(3)14-17-13-23-26(15-17)20-10-6-18(22)7-11-20/h4-11,13,15H,12,14H2,1-3H3
• InChIKey: YQMSXEMZIKHBQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2180994
• LogD (pH = 7.4): 3.3111162
• Log P: 3.312441
• 摩尔折射率: 106.6005 cm^3
• 极化性: 40.038063 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: 2.83
• LOG S: -4.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6