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

• ChemBase编号: 220570
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c12c3c(c(=O)oc2cc(c(C2=NNC(C2)c2ccc(N(C)C)cc2)c1O)C)CCC3
• Canonical SMILES: Cc1cc2oc(=O)c3c(c2c(c1C1=NNC(C1)c1ccc(cc1)N(C)C)O)CCC3
• InChI: InChI=1S/C24H25N3O3/c1-13-11-20-22(16-5-4-6-17(16)24(29)30-20)23(28)21(13)19-12-18(25-26-19)14-7-9-15(10-8-14)27(2)3/h7-11,18,25,28H,4-6,12H2,1-3H3
• InChIKey: BGDZFIMTHYEKTL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276480
• PubChem CID: 42648617

理论计算性质

• Acid pKa: 6.833224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8914802
• LogD (pH = 7.4): 3.3335307
• Log P: 3.9087927
• 摩尔折射率: 128.1318 cm^3
• 极化性: 44.213726 Å^3
• 极化表面积: 74.16 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