6-methoxy-3-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 754223
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(c2c(=O)c3c([nH]c2)ccc(c3)OC)nc(nn1c1ccccc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)c1nc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C21H20N4O2/c1-13(2)20-23-21(25(24-20)14-7-5-4-6-8-14)17-12-22-18-10-9-15(27-3)11-16(18)19(17)26/h4-13H,1-3H3,(H,22,26)
• InChIKey: SQDXPMTZEIEQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-(5-isopropyl-2-phenyl-1,2,4-triazol-3-yl)-6-methoxy-1H-quinolin-4-one
• Synonyms: 3-(3-isopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-6-methoxyquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.706285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.1037354
• LogD (pH = 7.4): 5.0838
• Log P: 5.1039968
• Molar Refractivity: 106.7728 cm^3
• Polarizability: 39.89359 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.29
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4