2-(2,5-dimethylphenyl)-1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}ethan-1-one

• ChemBase编号: 339902
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: c12c(CN(C2)C(=O)Cc2c(ccc(c2)C)C)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C22H22FN3O/c1-15-3-4-16(2)18(9-15)10-22(27)25-13-19-11-24-26(21(19)14-25)12-17-5-7-20(23)8-6-17/h3-9,11H,10,12-14H2,1-2H3
• InChIKey: NMTVTGGNNDVWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}ethanone
• 别名: 5-[(2,5-dimethylphenyl)acetyl]-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): 3.9689345
• LogD (pH = 7.4): 3.9689825
• Log P: 3.9689832
• 摩尔折射率: 115.8407 cm^3
• 极化性: 39.099464 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: 3.45
• LOG S: -4.8
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4