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

• ChemBase编号: 407743
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)COc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCC(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C20H20FN3O3/c1-24(19(25)13-27-18-6-4-3-5-17(18)26-2)12-15-11-22-23-20(15)14-7-9-16(21)10-8-14/h3-11H,12-13H2,1-2H3,(H,22,23)
• InChIKey: WDUOMFMVGWUXNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.587779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5147793
• LogD (pH = 7.4): 2.5148528
• Log P: 2.5148816
• 摩尔折射率: 100.2147 cm^3
• 极化性: 39.090103 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.27
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7