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

• ChemBase编号: 738275
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c12c(CN(C(=O)C3CC(=O)NC3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: O=C1NCC(C1)C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4O2/c18-14-3-1-11(2-4-14)8-22-15-10-21(9-13(15)7-20-22)17(24)12-5-16(23)19-6-12/h1-4,7,12H,5-6,8-10H2,(H,19,23)
• InChIKey: MOZVPJROBUJJRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.856943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13014044
• LogD (pH = 7.4): 0.13018811
• Log P: 0.13018885
• 摩尔折射率: 96.7365 cm^3
• 极化性: 32.07028 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -1.05
• LOG S: -2.01
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3