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

• ChemBase编号: 492419
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(CN(c3c4c(c(cc(c4)C)C)ncc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ccnc2c1cc(C)cc2C
• InChI: InChI=1S/C18H20N4O/c1-12-7-13(2)18-15(8-12)16(3-4-19-18)21-10-14-9-20-22(5-6-23)17(14)11-21/h3-4,7-9,23H,5-6,10-11H2,1-2H3
• InChIKey: TZLMCFXACTVSFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0790211
• LogD (pH = 7.4): 1.7008233
• Log P: 2.3992467
• 摩尔折射率: 102.7307 cm^3
• 极化性: 35.18175 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: 1.82
• LOG S: -3.0
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3