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

• ChemBase编号: 385848
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c12c(CN(C2)C(=O)COc2c(OC)cccc2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1OCC(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O3/c1-27-19-4-2-3-5-20(19)28-14-21(26)24-12-16-10-23-25(18(16)13-24)11-15-6-8-17(22)9-7-15/h2-10H,11-14H2,1H3
• InChIKey: XIROLCIEKZDLLY-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-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(2-methoxyphenoxy)ethanone
• 别名: 1-(4-fluorobenzyl)-5-[(2-methoxyphenoxy)acetyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• Acid pKa: 16.481304
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4669843
• LogD (pH = 7.4): 2.4670322
• Log P: 2.4670327
• 摩尔折射率: 113.4617 cm^3
• 极化性: 38.80659 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.71
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6