5-hydroxy-6-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethyl-2H-chromen-2-one

• ChemBase编号: 220552
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c12c(c(C3=NNC(C3)c3ccc(cc3)OC)c(cc2oc(=O)cc1C)C)O
• Canonical SMILES: COc1ccc(cc1)C1NN=C(C1)c1c(C)cc2c(c1O)c(C)cc(=O)o2
• InChI: InChI=1S/C21H20N2O4/c1-11-8-17-20(12(2)9-18(24)27-17)21(25)19(11)16-10-15(22-23-16)13-4-6-14(26-3)7-5-13/h4-9,15,22,25H,10H2,1-3H3
• InChIKey: LGRQVGWHNWCEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-6-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethyl-2H-chromen-2-one
• IUPAC传统名: 5-hydroxy-6-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one

登记号

• PubChem SID: 164276462
• PubChem CID: 42648612

理论计算性质

• Acid pKa: 6.8673368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3357656
• LogD (pH = 7.4): 2.7212005
• Log P: 3.3550303
• 摩尔折射率: 113.0105 cm^3
• 极化性: 38.957455 Å^3
• 极化表面积: 80.15 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