N-{2-oxo-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1,2,3,4-tetrahydroquinolin-7-yl}methanesulfonamide

• ChemBase ID: 573670
• Molecular Formular: C17H16N4O4S
• Molecular Mass: 372.39834
• Monoisotopic Mass: 372.08922601
• SMILES: S(=O)(=O)(Nc1cc2NC(=O)CC(c3oc(c4n[nH]cc4)cc3)c2cc1)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccc(o1)c1n[nH]cc1)NS(=O)(=O)C
• InChI: InChI=1S/C17H16N4O4S/c1-26(23,24)21-10-2-3-11-12(9-17(22)19-14(11)8-10)15-4-5-16(25-15)13-6-7-18-20-13/h2-8,12,21H,9H2,1H3,(H,18,20)(H,19,22)
• InChIKey: RDNZNHVMWQQHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-oxo-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1,2,3,4-tetrahydroquinolin-7-yl}methanesulfonamide
• IUPAC Traditional name: N-{2-oxo-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-3,4-dihydro-1H-quinolin-7-yl}methanesulfonamide
• Synonyms: N-{2-oxo-4-[5-(1H-pyrazol-3-yl)-2-furyl]-1,2,3,4-tetrahydroquinolin-7-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465331
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5500825
• LogD (pH = 7.4): 0.5468401
• Log P: 0.55013484
• Molar Refractivity: 96.3097 cm^3
• Polarizability: 37.722397 Å^3
• Polar Surface Area: 117.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.25
• LOG S: -2.98
• Polar Surface Area: 117.09 Å^2
• Rotatable Bonds: 3