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

• ChemBase编号: 848466
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c12c(N3CC(c4ccc(cc4)F)OCC3)c(C(=O)O)cnc1n(nc2C)C
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)c1c(cnc2c1c(C)nn2C)C(=O)O
• InChI: InChI=1S/C19H19FN4O3/c1-11-16-17(14(19(25)26)9-21-18(16)23(2)22-11)24-7-8-27-15(10-24)12-3-5-13(20)6-4-12/h3-6,9,15H,7-8,10H2,1-2H3,(H,25,26)
• InChIKey: UBOFAFGOJRLEAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.387924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0299091
• LogD (pH = 7.4): -0.72403455
• Log P: 2.175212
• 摩尔折射率: 108.9348 cm^3
• 极化性: 36.712543 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: 2.61
• LOG S: -4.13
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3