1,3-dimethyl-4-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase编号: 741019
• 分子式: C14H15F3N4O3
• 平均质量: 344.2891096
• 单一同位素质量: 344.10962502
• SMILES: c12c(N3CC(C(F)(F)F)OCC3)c(C(=O)O)cnc1n(nc2C)C
• Canonical SMILES: OC(=O)c1cnc2c(c1N1CCOC(C1)C(F)(F)F)c(C)nn2C
• InChI: InChI=1S/C14H15F3N4O3/c1-7-10-11(21-3-4-24-9(6-21)14(15,16)17)8(13(22)23)5-18-12(10)20(2)19-7/h5,9H,3-4,6H2,1-2H3,(H,22,23)
• InChIKey: PUWNJMOXPHGGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC传统名: 1,3-dimethyl-4-[2-(trifluoromethyl)morpholin-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
• 别名: 1,3-dimethyl-4-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.387941
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11784575
• LogD (pH = 7.4): -1.6361005
• Log P: 1.2631332
• 摩尔折射率: 89.5559 cm^3
• 极化性: 28.788166 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.96
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3