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

• ChemBase ID: 823326
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(c(nn(c1C)CC=C)C)C1c2c(NC(=O)C1)cc(NS(=O)(=O)C)cc2
• Canonical SMILES: C=CCn1nc(c(c1C)C1CC(=O)Nc2c1ccc(c2)NS(=O)(=O)C)C
• InChI: InChI=1S/C18H22N4O3S/c1-5-8-22-12(3)18(11(2)20-22)15-10-17(23)19-16-9-13(6-7-14(15)16)21-26(4,24)25/h5-7,9,15,21H,1,8,10H2,2-4H3,(H,19,23)
• InChIKey: AKAWTRREPBQOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.466976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7986447
• LogD (pH = 7.4): 0.7973159
• Log P: 0.80062246
• Molar Refractivity: 113.32 cm^3
• Polarizability: 38.696613 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.76
• LOG S: -2.58
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 4