N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-2-yl)acetamide

• ChemBase编号: 676738
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)Cc1ncccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)Cc1ccccn1)C
• InChI: InChI=1S/C18H17FN4O/c1-23(17(24)10-16-4-2-3-9-20-16)12-14-11-21-22-18(14)13-5-7-15(19)8-6-13/h2-9,11H,10,12H2,1H3,(H,21,22)
• InChIKey: MQDWLOWGHZQOHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-2-yl)acetamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.587799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1308296
• LogD (pH = 7.4): 2.1577837
• Log P: 2.1581671
• 摩尔折射率: 89.9824 cm^3
• 极化性: 34.987232 Å^3
• 极化表面积: 61.88 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: 1.24
• LOG S: -1.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5