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

• ChemBase编号: 684565
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c12c(CN(c3nc4c(cc3CO)cccc4)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: OCc1cc2ccccc2nc1N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H19FN4O/c23-19-7-5-15(6-8-19)11-27-21-13-26(12-18(21)10-24-27)22-17(14-28)9-16-3-1-2-4-20(16)25-22/h1-10,28H,11-14H2
• InChIKey: YRMZTZLMXSZSSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.645178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5493886
• LogD (pH = 7.4): 3.7534258
• Log P: 3.7567887
• 摩尔折射率: 118.3144 cm^3
• 极化性: 40.881477 Å^3
• 极化表面积: 54.18 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: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.75
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4