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

• ChemBase编号: 746117
• 分子式: C20H17ClFN3O2
• 平均质量: 385.8192832
• 单一同位素质量: 385.0993327
• SMILES: c12c(CN(C(=O)c3cc(c(cc3)OC)Cl)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H17ClFN3O2/c1-27-19-7-4-14(8-17(19)21)20(26)24-11-15-9-23-25(18(15)12-24)10-13-2-5-16(22)6-3-13/h2-9H,10-12H2,1H3
• InChIKey: MZTOJYHLWOCIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chloro-4-methoxybenzoyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 5-(3-chloro-4-methoxybenzoyl)-1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 5-(3-chloro-4-methoxybenzoyl)-1-(4-fluorobenzyl)-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): 3.4083
• LogD (pH = 7.4): 3.4083476
• Log P: 3.4083483
• 摩尔折射率: 112.9749 cm^3
• 极化性: 37.98371 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: 2.76
• LOG S: -4.37
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4