5-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 442562
• Molecular Formular: C16H13N5O4
• Molecular Mass: 339.30552
• Monoisotopic Mass: 339.09675392
• SMILES: c12c(n[nH]c2CCN(C(=O)c2n[nH]c(=O)c3c2cccc3)C1)C(=O)O
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1CCc2c(C1)c(n[nH]2)C(=O)O
• InChI: InChI=1S/C16H13N5O4/c22-14-9-4-2-1-3-8(9)12(18-20-14)15(23)21-6-5-11-10(7-21)13(16(24)25)19-17-11/h1-4H,5-7H2,(H,17,19)(H,20,22)(H,24,25)
• InChIKey: KVBCFDWFSGHOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(4-oxo-3H-phthalazine-1-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[(4-oxo-3,4-dihydrophthalazin-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -3.2179976
• Log P: 0.23831627
• Molar Refractivity: 87.8885 cm^3
• Polarizability: 31.720419 Å^3
• Polar Surface Area: 127.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1359508
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0996757

供应商提供(Chembridge)

• Log P: -0.66
• LOG S: -2.42
• Polar Surface Area: 132.04 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 3