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

• ChemBase编号: 725723
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c12c(CN(C2)C(=O)COCCOC)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COCCOCC(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O3/c1-23-6-7-24-12-17(22)20-10-14-8-19-21(16(14)11-20)9-13-2-4-15(18)5-3-13/h2-5,8H,6-7,9-12H2,1H3
• InChIKey: JRTDMCPBSXFLLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.717953
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88665503
• LogD (pH = 7.4): 0.8867028
• Log P: 0.88670343
• 摩尔折射率: 98.5333 cm^3
• 极化性: 32.96895 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.21
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7