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

• ChemBase ID: 508136
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nccc1)C)C2)C)C(=O)O
• Canonical SMILES: O=C(c1cccnc1C)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C15H16N4O3/c1-9-10(4-3-6-16-9)14(20)19-7-5-12-11(8-19)13(15(21)22)17-18(12)2/h3-4,6H,5,7-8H2,1-2H3,(H,21,22)
• InChIKey: FNDXBKINLXNQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.96
• LOG S: -1.88
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 91.0621 cm^3
• Polarizability: 29.404469 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1162887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.094986
• LogD (pH = 7.4): -3.3102539
• Log P: -1.245233