10-(1,5-dimethyl-1H-pyrazol-4-yl)-5-hydroxy-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase编号: 227712
• 分子式: C24H20N2O6
• 平均质量: 432.4254
• 单一同位素质量: 432.13213637
• SMILES: c12c(c3C(c4c(n(nc4)C)C)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cnn(c1C)C
• InChI: InChI=1S/C24H20N2O6/c1-12-16(10-25-26(12)2)15-8-20(28)32-19-9-18(27)22-23(29)17(11-31-24(22)21(15)19)13-4-6-14(30-3)7-5-13/h4-7,9-11,15,27H,8H2,1-3H3
• InChIKey: KWQYNBIKZXLACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(1,5-dimethyl-1H-pyrazol-4-yl)-5-hydroxy-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC传统名: 10-(1,5-dimethylpyrazol-4-yl)-5-hydroxy-3-(4-methoxyphenyl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

登记号

• PubChem SID: 164283622
• PubChem CID: 71754835

理论计算性质

• Acid pKa: 8.056267
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4860392
• LogD (pH = 7.4): 3.4016974
• Log P: 3.4875
• 摩尔折射率: 127.2783 cm^3
• 极化性: 43.89222 Å^3
• 极化表面积: 99.88 Å^2
• 可自由旋转的化学键: 3
• 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