9-hydroxy-8-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 220633
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c12c3c(c(=O)oc2cc(c(C2=NNC(C2)c2ccc(cc2)OC)c1O)C)CCC3
• Canonical SMILES: COc1ccc(cc1)C1NN=C(C1)c1c(C)cc2c(c1O)c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H22N2O4/c1-12-10-19-21(15-4-3-5-16(15)23(27)29-19)22(26)20(12)18-11-17(24-25-18)13-6-8-14(28-2)9-7-13/h6-10,17,24,26H,3-5,11H2,1-2H3
• InChIKey: QNGRYTQBOXEJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-8-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 9-hydroxy-8-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-7-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164276543
• PubChem CID: 42648633

理论计算性质

• Acid pKa: 6.828734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7104177
• LogD (pH = 7.4): 3.068477
• Log P: 3.7314236
• 摩尔折射率: 120.1664 cm^3
• 极化性: 41.910988 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