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

• ChemBase ID: 848466
• Molecular Formular: C19H19FN4O3
• Molecular Mass: 370.3775632
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 4-[2-(4-fluorophenyl)morpholin-4-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 4-[2-(4-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.387924
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0299091
• LogD (pH = 7.4): -0.72403455
• Log P: 2.175212
• Molar Refractivity: 108.9348 cm^3
• Polarizability: 36.712543 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.61
• LOG S: -4.13
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3