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

• ChemBase编号: 195307
• 分子式: C26H20N4O4
• 平均质量: 452.4614
• 单一同位素质量: 452.14845514
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)COc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: O=c1oc2cc(OCC(=O)Nc3cc(nn3c3ccccn3)C)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C26H20N4O4/c1-17-13-24(30(29-17)23-9-5-6-12-27-23)28-25(31)16-33-19-10-11-20-21(18-7-3-2-4-8-18)15-26(32)34-22(20)14-19/h2-15H,16H2,1H3,(H,28,31)
• InChIKey: PYNBYOSJEPNZBT-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-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164251217
• PubChem CID: 4315249

理论计算性质

• Acid pKa: 12.25615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6542258
• LogD (pH = 7.4): 3.6544285
• Log P: 3.6544368
• 摩尔折射率: 136.2895 cm^3
• 极化性: 47.710854 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 6
• 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