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

• ChemBase编号: 698523
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1nc2c(c(c1)O)cc(cc2C)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C19H22N4O2/c1-12-5-13(2)19-16(6-12)18(25)7-15(21-19)10-22-9-14-8-20-23(3-4-24)17(14)11-22/h5-8,24H,3-4,9-11H2,1-2H3,(H,21,25)
• InChIKey: QKZJKSKJLCDTRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.53614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9534973
• LogD (pH = 7.4): 2.0094159
• Log P: 2.0105062
• 摩尔折射率: 108.3035 cm^3
• 极化性: 38.01153 Å^3
• 极化表面积: 74.41 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -1.8
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4