2-[5-(5-fluoro-3,8-dimethylquinolin-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 420849
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c12c(CN(c3nc4c(cc3C)c(ccc4C)F)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc2c(C)ccc(c2cc1C)F
• InChI: InChI=1S/C18H19FN4O/c1-11-3-4-15(19)14-7-12(2)18(21-17(11)14)22-9-13-8-20-23(5-6-24)16(13)10-22/h3-4,7-8,24H,5-6,9-10H2,1-2H3
• InChIKey: IETJICGDJKADTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-fluoro-3,8-dimethylquinolin-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(5-fluoro-3,8-dimethylquinolin-2-yl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(5-fluoro-3,8-dimethylquinolin-2-yl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7326736
• LogD (pH = 7.4): 3.1279187
• Log P: 3.1364062
• 摩尔折射率: 103.2606 cm^3
• 极化性: 34.828648 Å^3
• 极化表面积: 54.18 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: 0.93
• LOG S: -2.37
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3