7-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-2H,4H,5H,6H-pyrrolo[2,3-g]indazole-8-carbaldehyde

• ChemBase编号: 228958
• 分子式: C24H18F3N3O
• 平均质量: 421.4144296
• 单一同位素质量: 421.14019687
• SMILES: c12c(c(n(c2CCc2c1nn(c2)c1ccccc1)c1cc(C(F)(F)F)ccc1)C)C=O
• Canonical SMILES: O=Cc1c(C)n(c2c1c1nn(cc1CC2)c1ccccc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H18F3N3O/c1-15-20(14-31)22-21(30(15)19-9-5-6-17(12-19)24(25,26)27)11-10-16-13-29(28-23(16)22)18-7-3-2-4-8-18/h2-9,12-14H,10-11H2,1H3
• InChIKey: DCIBZZTVTUEVGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-2H,4H,5H,6H-pyrrolo[2,3-g]indazole-8-carbaldehyde
• IUPAC传统名: 7-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-4H,5H-pyrrolo[2,3-g]indazole-8-carbaldehyde
• 别名: 7-Methyl-2-phenyl-6-(3-trifluoromethyl-phenyl)-2,4,5,6-tetrahydro-pyrrolo[2,3-g]indazole-8-carbaldehyde

登记号

• MDL号: MFCD06660577
• PubChem SID: 164284868
• PubChem CID: 3865886

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.2236786
• LogD (pH = 7.4): 5.2236996
• Log P: 5.2237
• 摩尔折射率: 124.9554 cm^3
• 极化性: 43.68873 Å^3
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95%