2-(4-chloro-2-{6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetic acid

• ChemBase编号: 462557
• 分子式: C14H12ClN3O4
• 平均质量: 321.71578
• 单一同位素质量: 321.05163356
• SMILES: c12c(NC(=O)CC1c1c(OCC(=O)O)ccc(c1)Cl)n[nH]c2
• Canonical SMILES: OC(=O)COc1ccc(cc1C1CC(=O)Nc2c1c[nH]n2)Cl
• InChI: InChI=1S/C14H12ClN3O4/c15-7-1-2-11(22-6-13(20)21)9(3-7)8-4-12(19)17-14-10(8)5-16-18-14/h1-3,5,8H,4,6H2,(H,20,21)(H2,16,17,18,19)
• InChIKey: FJDBUQLMHCRRRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-{6-oxo-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}phenoxyacetic acid
• 别名: [4-chloro-2-(6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2120464
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5094972
• LogD (pH = 7.4): -1.6836439
• Log P: 1.7604401
• 摩尔折射率: 80.183 cm^3
• 极化性: 29.615883 Å^3
• 极化表面积: 104.31 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: 3
• Log P: 1.4
• LOG S: -2.74
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 4