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

• ChemBase编号: 331180
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(CN(c3nc4c(c(c3)C)c(ccc4OC)OC)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C19H22N4O3/c1-12-8-17(21-19-16(26-3)5-4-15(25-2)18(12)19)22-10-13-9-20-23(6-7-24)14(13)11-22/h4-5,8-9,24H,6-7,10-11H2,1-3H3
• InChIKey: CQQHXTRKLQFLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5,8-dimethoxy-4-methylquinolin-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(5,8-dimethoxy-4-methylquinolin-2-yl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(5,8-dimethoxy-4-methylquinolin-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9529717
• LogD (pH = 7.4): 2.1614833
• Log P: 2.1649404
• 摩尔折射率: 110.9294 cm^3
• 极化性: 38.449066 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.19
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5