4-(7-acetamido-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 756872
• Molecular Formular: C15H14N4O4
• Molecular Mass: 314.29606
• Monoisotopic Mass: 314.10150495
• SMILES: c1(c(n[nH]c1)C(=O)O)C1c2c(NC(=O)C1)cc(NC(=O)C)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1c[nH]nc1C(=O)O)NC(=O)C
• InChI: InChI=1S/C15H14N4O4/c1-7(20)17-8-2-3-9-10(5-13(21)18-12(9)4-8)11-6-16-19-14(11)15(22)23/h2-4,6,10H,5H2,1H3,(H,16,19)(H,17,20)(H,18,21)(H,22,23)
• InChIKey: HHJCYBKAVVEOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-acetamido-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-(7-acetamido-2-oxo-3,4-dihydro-1H-quinolin-4-yl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-[7-(acetylamino)-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl]-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1474948
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.8047069
• LogD (pH = 7.4): -2.9316335
• Log P: 0.5227695
• Molar Refractivity: 84.2641 cm^3
• Polarizability: 30.048672 Å^3
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.83
• LOG S: -2.09
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 3