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

• ChemBase编号: 220655
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(c(C3=NNC(C3)c3ccc(N(C)C)cc3)c(cc2oc(=O)cc1C)C)O
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2O)C1=NNC(C1)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C22H23N3O3/c1-12-9-18-21(13(2)10-19(26)28-18)22(27)20(12)17-11-16(23-24-17)14-5-7-15(8-6-14)25(3)4/h5-10,16,23,27H,11H2,1-4H3
• InChIKey: LIURVZZZOFUGCO-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-4,7-dimethyl-2H-chromen-2-one
• IUPAC传统名: 6-{5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl}-5-hydroxy-4,7-dimethylchromen-2-one

登记号

• PubChem SID: 164276565
• PubChem CID: 42648638

理论计算性质

• Acid pKa: 6.87145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5167606
• LogD (pH = 7.4): 2.986206
• Log P: 3.6207454
• 摩尔折射率: 120.9759 cm^3
• 极化性: 41.259502 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