7-amino-4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 593869
• Molecular Formular: C17H14ClN5O
• Molecular Mass: 339.77896
• Monoisotopic Mass: 339.08868777
• SMILES: c12NC(=O)CC(c3cn(nc3)c3ccc(cc3)Cl)c2ccc(n1)N
• Canonical SMILES: O=C1Nc2nc(N)ccc2C(C1)c1cnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H14ClN5O/c18-11-1-3-12(4-2-11)23-9-10(8-20-23)14-7-16(24)22-17-13(14)5-6-15(19)21-17/h1-6,8-9,14H,7H2,(H3,19,21,22,24)
• InChIKey: MZLUJPJUJXASMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-amino-4-[1-(4-chlorophenyl)pyrazol-4-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 7-amino-4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-3,4-dihydro-1,8-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934059
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.424603
• LogD (pH = 7.4): 2.7629275
• Log P: 2.7696218
• Molar Refractivity: 95.1665 cm^3
• Polarizability: 35.093014 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -3.92
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2