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

• ChemBase编号: 615866
• 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(CC)cccc3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCc1ccccc1C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O/c1-2-16-5-3-4-6-19(16)21(26)24-13-17-11-23-25(20(17)14-24)12-15-7-9-18(22)10-8-15/h3-11H,2,12-14H2,1H3
• InChIKey: RDNSRZCKSVSUPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethylbenzoyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 5-(2-ethylbenzoyl)-1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 5-(2-ethylbenzoyl)-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): 3.9199164
• LogD (pH = 7.4): 3.9199643
• Log P: 3.919965
• 摩尔折射率: 111.3491 cm^3
• 极化性: 37.12205 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.87
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4