4-(4-chloro-3-methyl-1H-pyrazol-5-yl)-7-ethoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 524194
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: c1(c(c(n[nH]1)C)Cl)C1c2c(NC(=O)C1)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)NC(=O)CC2c1[nH]nc(c1Cl)C
• InChI: InChI=1S/C15H16ClN3O2/c1-3-21-9-4-5-10-11(7-13(20)17-12(10)6-9)15-14(16)8(2)18-19-15/h4-6,11H,3,7H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: PECDKBUNHXLZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3-methyl-1H-pyrazol-5-yl)-7-ethoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(4-chloro-5-methyl-2H-pyrazol-3-yl)-7-ethoxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(4-chloro-3-methyl-1H-pyrazol-5-yl)-7-ethoxy-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.268897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0180264
• LogD (pH = 7.4): 2.0182219
• Log P: 2.018225
• Molar Refractivity: 83.0795 cm^3
• Polarizability: 30.77698 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.76
• LOG S: -3.79
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3