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

• ChemBase ID: 596469
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: c1(c2n(C(Cn3ncnc3)C)ccn2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1c1nccn1C(Cn1cncn1)C
• InChI: InChI=1S/C17H16N6O/c1-12(9-22-11-18-10-20-22)23-7-6-19-16(23)14-8-13-4-2-3-5-15(13)21-17(14)24/h2-8,10-12H,9H2,1H3,(H,21,24)
• InChIKey: YDGQKZOJXCLLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.978777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7043748
• LogD (pH = 7.4): 1.7075753
• Log P: 1.7076174
• Molar Refractivity: 103.6453 cm^3
• Polarizability: 33.523235 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: 0.97
• LOG S: -2.37
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 4