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

• ChemBase编号: 680436
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: c12c(CN(C2)C(=O)CN2C(=O)OCC2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: O=C(N1Cc2c(C1)cnn2Cc1ccc(cc1)F)CN1CCOC1=O
• InChI: InChI=1S/C17H17FN4O3/c18-14-3-1-12(2-4-14)8-22-15-10-21(9-13(15)7-19-22)16(23)11-20-5-6-25-17(20)24/h1-4,7H,5-6,8-11H2
• InChIKey: BGUNIQZFDQIRCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.279371
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6739111
• LogD (pH = 7.4): 0.67395884
• Log P: 0.6739595
• 摩尔折射率: 98.3912 cm^3
• 极化性: 32.810997 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.22
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4