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

• ChemBase编号: 534977
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c12c(CN(C(=O)c3c(c(F)ccc3)OC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COc1c(F)cccc1C(=O)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C20H17F2N3O2/c1-27-19-16(3-2-4-17(19)22)20(26)24-11-14-9-23-25(18(14)12-24)10-13-5-7-15(21)8-6-13/h2-9H,10-12H2,1H3
• InChIKey: VACLISGAPIRXCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.946957
• LogD (pH = 7.4): 2.947005
• Log P: 2.9470055
• 摩尔折射率: 108.3865 cm^3
• 极化性: 35.780777 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4