2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]quinoline-4-carboxylic acid

• ChemBase编号: 734715
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c12c(CN(c3nc4c(c(c3)C(=O)O)cccc4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C17H16N4O3/c22-6-5-21-15-10-20(9-11(15)8-18-21)16-7-13(17(23)24)12-3-1-2-4-14(12)19-16/h1-4,7-8,22H,5-6,9-10H2,(H,23,24)
• InChIKey: NMEZEXAIVXZGAD-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]quinoline-4-carboxylic acid
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]quinoline-4-carboxylic acid
• 别名: 2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]quinoline-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4117284
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4023655
• LogD (pH = 7.4): -1.3312787
• Log P: 1.3532562
• 摩尔折射率: 100.218 cm^3
• 极化性: 33.985825 Å^3
• 极化表面积: 91.48 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: -0.17
• LOG S: -1.42
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 4