5-(2,6-dimethylbenzoyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase编号: 419855
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: c12c(CN(C(=O)c3c(cccc3C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: O=C(c1c(C)cccc1C)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O/c1-14-4-3-5-15(2)20(14)21(26)24-12-17-10-23-25(19(17)13-24)11-16-6-8-18(22)9-7-16/h3-10H,11-13H2,1-2H3
• InChIKey: FIIQSJQFNQHVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylbenzoyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 5-(2,6-dimethylbenzoyl)-1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 5-(2,6-dimethylbenzoyl)-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9887693
• LogD (pH = 7.4): 3.988817
• Log P: 3.9888177
• 摩尔折射率: 111.7893 cm^3
• 极化性: 37.04743 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.81
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3