N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 195303
• 分子式: C21H18N4O4
• 平均质量: 390.39202
• 单一同位素质量: 390.13280508
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H18N4O4/c1-13-9-21(27)29-17-11-15(6-7-16(13)17)28-12-20(26)23-19-10-14(2)24-25(19)18-5-3-4-8-22-18/h3-11H,12H2,1-2H3,(H,23,26)
• InChIKey: XNYLGTRMJYMELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164251213
• PubChem CID: 4295992

理论计算性质

• Acid pKa: 12.25615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5204217
• LogD (pH = 7.4): 2.5206244
• Log P: 2.520633
• 摩尔折射率: 107.0188 cm^3
• 极化性: 39.989548 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds