3-oxo-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 674781
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: N1c2c(NCC1=O)ccc(C(=O)NC(Cn1nccc1)c1ccccc1)c2
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C20H19N5O2/c26-19-12-21-16-8-7-15(11-17(16)23-19)20(27)24-18(13-25-10-4-9-22-25)14-5-2-1-3-6-14/h1-11,18,21H,12-13H2,(H,23,26)(H,24,27)
• InChIKey: XCENRQOYZANCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: 3-oxo-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
• Synonyms: 3-oxo-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.86831
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4730614
• LogD (pH = 7.4): 1.4731978
• Log P: 1.4732008
• Molar Refractivity: 115.806 cm^3
• Polarizability: 38.132877 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.17
• LOG S: -3.69
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 5