N-{7-methoxy-2-oxo-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydroquinolin-6-yl}methanesulfonamide

• ChemBase ID: 692400
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(Nc1cc2c(NC(=O)CC2c2cn(nc2)CC=C)cc1OC)C
• Canonical SMILES: C=CCn1ncc(c1)C1CC(=O)Nc2c1cc(NS(=O)(=O)C)c(c2)OC
• InChI: InChI=1S/C17H20N4O4S/c1-4-5-21-10-11(9-18-21)12-7-17(22)19-14-8-16(25-2)15(6-13(12)14)20-26(3,23)24/h4,6,8-10,12,20H,1,5,7H2,2-3H3,(H,19,22)
• InChIKey: HZEWLBSTUYKKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{7-methoxy-2-oxo-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydroquinolin-6-yl}methanesulfonamide
• IUPAC Traditional name: N-{7-methoxy-2-oxo-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]-3,4-dihydro-1H-quinolin-6-yl}methanesulfonamide
• Synonyms: N-[4-(1-allyl-1H-pyrazol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8869143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31036752
• LogD (pH = 7.4): 0.20535561
• Log P: 0.3120197
• Molar Refractivity: 110.042 cm^3
• Polarizability: 37.724663 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -3.57
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 5