6-{5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl}-5-hydroxy-7-methyl-4-propyl-2H-chromen-2-one

• ChemBase编号: 220980
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c12c(c(C3=NNC(C3)c3ccc(N(C)C)cc3)c(cc2oc(=O)cc1CCC)C)O
• Canonical SMILES: CCCc1cc(=O)oc2c1c(O)c(c(c2)C)C1=NNC(C1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H27N3O3/c1-5-6-16-12-21(28)30-20-11-14(2)22(24(29)23(16)20)19-13-18(25-26-19)15-7-9-17(10-8-15)27(3)4/h7-12,18,25,29H,5-6,13H2,1-4H3
• InChIKey: HIIRRRGWDQXUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl}-5-hydroxy-7-methyl-4-propyl-2H-chromen-2-one
• IUPAC传统名: 6-{5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl}-5-hydroxy-7-methyl-4-propylchromen-2-one

登记号

• PubChem SID: 164276890
• PubChem CID: 42648710

理论计算性质

• Acid pKa: 6.859322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.404915
• LogD (pH = 7.4): 3.8661141
• Log P: 4.509883
• 摩尔折射率: 130.1779 cm^3
• 极化性: 44.943184 Å^3
• 极化表面积: 74.16 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