5,6,7-trimethoxy-4-(1-phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 409779
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(n(ncc1)c1ccccc1)C1c2c(c(c(cc2NC(=O)C1)OC)OC)OC
• Canonical SMILES: COc1c2c(NC(=O)CC2c2ccnn2c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C21H21N3O4/c1-26-17-12-15-19(21(28-3)20(17)27-2)14(11-18(25)23-15)16-9-10-22-24(16)13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3,(H,23,25)
• InChIKey: ULNFETVEFOPQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7-trimethoxy-4-(1-phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 5,6,7-trimethoxy-4-(2-phenylpyrazol-3-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 5,6,7-trimethoxy-4-(1-phenyl-1H-pyrazol-5-yl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4881315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3922505
• LogD (pH = 7.4): 2.3922932
• Log P: 2.392294
• Molar Refractivity: 106.5353 cm^3
• Polarizability: 40.54392 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -4.11
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 5