N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 834291
• Molecular Formular: C17H19ClN4O3
• Molecular Mass: 362.81076
• Monoisotopic Mass: 362.11456817
• SMILES: c12C(C(=O)NCCCn3ncc(c3)Cl)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCn1ncc(c1)Cl
• InChI: InChI=1S/C17H19ClN4O3/c1-25-12-3-4-15-13(7-12)14(8-16(23)21-15)17(24)19-5-2-6-22-10-11(18)9-20-22/h3-4,7,9-10,14H,2,5-6,8H2,1H3,(H,19,24)(H,21,23)
• InChIKey: BSLHUZPMBODOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(4-chloropyrazol-1-yl)propyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.891996
• LogD (pH = 7.4): 0.8920106
• Log P: 0.89201087
• Molar Refractivity: 106.2705 cm^3
• Polarizability: 35.78484 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.78
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6