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

• ChemBase编号: 418357
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c12c(CN(c3nc(c4cc(C(=O)O)ccn4)ccn3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H16N6O3/c24-6-5-23-15-10-22(9-12(15)8-20-23)17-19-4-2-13(21-17)14-7-11(16(25)26)1-3-18-14/h1-4,7-8,24H,5-6,9-10H2,(H,25,26)
• InChIKey: YBXOPZYEJSCWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.638463
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.079015
• LogD (pH = 7.4): -2.518445
• Log P: 0.5604906
• 摩尔折射率: 104.8288 cm^3
• 极化性: 35.672256 Å^3
• 极化表面积: 117.26 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: 7
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.37
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 5