3-{1-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 753196
• Molecular Formular: C21H16N6O
• Molecular Mass: 368.39134
• Monoisotopic Mass: 368.13855916
• SMILES: c1(c2n(Cc3nn(nc3)c3ccccc3)ccn2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1c1nccn1Cc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C21H16N6O/c28-21-18(12-15-6-4-5-9-19(15)24-21)20-22-10-11-26(20)14-16-13-23-27(25-16)17-7-2-1-3-8-17/h1-13H,14H2,(H,24,28)
• InChIKey: KXVBJUCKIFZKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{1-[(2-phenyl-1,2,3-triazol-4-yl)methyl]imidazol-2-yl}-1H-quinolin-2-one
• Synonyms: 3-{1-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-1H-imidazol-2-yl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.978714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3496723
• LogD (pH = 7.4): 3.3526607
• Log P: 3.3527
• Molar Refractivity: 118.76 cm^3
• Polarizability: 40.16802 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.28
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 4