5-(7-fluoro-2-methylquinoline-4-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 843682
• Molecular Formular: C19H17FN4O3
• Molecular Mass: 368.3616832
• Monoisotopic Mass: 368.12846864
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(nc(c1)C)cc(cc3)F)C2)C)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCc2c(C1)c(nn2C)C(=O)O)C
• InChI: InChI=1S/C19H17FN4O3/c1-10-7-13(12-4-3-11(20)8-15(12)21-10)18(25)24-6-5-16-14(9-24)17(19(26)27)22-23(16)2/h3-4,7-8H,5-6,9H2,1-2H3,(H,26,27)
• InChIKey: WHMRSUYXUDOSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(7-fluoro-2-methylquinoline-4-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(7-fluoro-2-methylquinoline-4-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[(7-fluoro-2-methylquinolin-4-yl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3404229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7098013
• LogD (pH = 7.4): -1.8263714
• Log P: 1.1345383
• Molar Refractivity: 107.3567 cm^3
• Polarizability: 36.54597 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -2.3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2