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

• ChemBase编号: 228963
• 分子式: C24H21N3O
• 平均质量: 367.44304
• 单一同位素质量: 367.16846231
• SMILES: c12c(c(n(c2CCc2c1nn(c2)c1ccccc1)c1ccc(cc1)C)C)C=O
• Canonical SMILES: O=Cc1c(C)n(c2c1c1nn(cc1CC2)c1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C24H21N3O/c1-16-8-11-20(12-9-16)27-17(2)21(15-28)23-22(27)13-10-18-14-26(25-24(18)23)19-6-4-3-5-7-19/h3-9,11-12,14-15H,10,13H2,1-2H3
• InChIKey: FUVCYYJLKPAPIF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04037805
• PubChem SID: 164284873
• PubChem CID: 2060560

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.808079
• LogD (pH = 7.4): 4.8080997
• Log P: 4.8081
• 摩尔折射率: 124.0229 cm^3
• 极化性: 44.68204 Å^3
• 极化表面积: 39.82 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

• 纯度: 95%