2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]acetamide

• ChemBase ID: 747066
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: n1(nc(c(c1C)CC(=O)N[C@@H]1C(=O)Nc2c(C1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)N[C@H]1Cc2ccccc2NC1=O
• InChI: InChI=1S/C22H22N4O2/c1-14-18(15(2)26(25-14)17-9-4-3-5-10-17)13-21(27)23-20-12-16-8-6-7-11-19(16)24-22(20)28/h3-11,20H,12-13H2,1-2H3,(H,23,27)(H,24,28)/t20-/m0/s1
• InChIKey: AHURTBXLWJXROT-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]acetamide
• IUPAC Traditional name: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetamide
• Synonyms: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(3S)-2-oxo-1,2,3,4-tetrahydro-3-quinolinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.377301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6077058
• LogD (pH = 7.4): 2.608592
• Log P: 2.6086075
• Molar Refractivity: 109.6042 cm^3
• Polarizability: 41.402992 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.75
• LOG S: -4.28
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4