1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 445682
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: n1(c(=O)cnc2c1cccc2)Cc1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C14H14N4O/c1-2-17-8-7-11(16-17)10-18-13-6-4-3-5-12(13)15-9-14(18)19/h3-9H,2,10H2,1H3
• InChIKey: TYWQYBVZZJZCKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-[(1-ethylpyrazol-3-yl)methyl]quinoxalin-2-one
• Synonyms: 1-[(1-ethyl-1H-pyrazol-3-yl)methyl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7162033
• LogD (pH = 7.4): 1.7162514
• Log P: 1.7162521
• Molar Refractivity: 85.3232 cm^3
• Polarizability: 27.0304 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.05
• LOG S: -1.95
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 3