2-(2,4-difluorophenyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 660202
• 分子式: C20H19F2N3O2
• 平均质量: 371.3805664
• 单一同位素质量: 371.1445333
• SMILES: n1(ncc(c1)CN(C(=O)Cc1c(cc(cc1)F)F)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C20H19F2N3O2/c1-24(20(26)8-15-6-7-16(21)9-19(15)22)12-14-11-23-25(13-14)17-4-3-5-18(10-17)27-2/h3-7,9-11,13H,8,12H2,1-2H3
• InChIKey: SIKQRGVYNVEUHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.1894274
• Log P: 3.1894279
• 摩尔折射率: 98.8515 cm^3
• 极化性: 37.428776 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1893966

Provided by Chembridge

• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0