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

• ChemBase编号: 513035
• 分子式: C17H14FN3O2S
• 平均质量: 343.3753632
• 单一同位素质量: 343.07907592
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)C(=O)c1sccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)C(=O)c1cccs1)C
• InChI: InChI=1S/C17H14FN3O2S/c1-21(17(23)16(22)14-3-2-8-24-14)10-12-9-19-20-15(12)11-4-6-13(18)7-5-11/h2-9H,10H2,1H3,(H,19,20)
• InChIKey: RRPUUVSXVWDULC-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-oxo-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-2-oxo-2-(thiophen-2-yl)acetamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-oxo-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.587625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7822616
• LogD (pH = 7.4): 2.782335
• Log P: 2.782364
• 摩尔折射率: 90.2913 cm^3
• 极化性: 34.638042 Å^3
• 极化表面积: 66.06 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: 1.95
• LOG S: -3.37
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5