2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}benzonitrile

• ChemBase编号: 369072
• 分子式: C20H15FN4O
• 平均质量: 346.3577032
• 单一同位素质量: 346.12298934
• SMILES: c12c(CN(C(=O)c3c(C#N)cccc3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H15FN4O/c21-17-7-5-14(6-8-17)11-25-19-13-24(12-16(19)10-23-25)20(26)18-4-2-1-3-15(18)9-22/h1-8,10H,11-13H2
• InChIKey: DBJAHGICAGUWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}benzonitrile
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}benzonitrile
• 别名: 2-{[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8180227
• LogD (pH = 7.4): 2.8180704
• Log P: 2.8180711
• 摩尔折射率: 107.4285 cm^3
• 极化性: 35.366245 Å^3
• 极化表面积: 61.92 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: 3
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.59
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 3