3-{1-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 314726
• Molecular Formular: C23H19N5O
• Molecular Mass: 381.42986
• Monoisotopic Mass: 381.15896025
• SMILES: c1(c2n(C(Cn3nccc3)c3ccccc3)ccn2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1c1nccn1C(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C23H19N5O/c29-23-19(15-18-9-4-5-10-20(18)26-23)22-24-12-14-28(22)21(16-27-13-6-11-25-27)17-7-2-1-3-8-17/h1-15,21H,16H2,(H,26,29)
• InChIKey: JOBAJPYFCZHWFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.978465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7589245
• LogD (pH = 7.4): 3.7617648
• Log P: 3.7618022
• Molar Refractivity: 124.3352 cm^3
• Polarizability: 42.150265 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -5.02
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 5