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

• ChemBase ID: 779213
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: n1(ncc(c1)CCNC(=O)c1cc2NC(=O)CNc2cc1)c1ccccc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-19-12-22-17-7-6-15(10-18(17)24-19)20(27)21-9-8-14-11-23-25(13-14)16-4-2-1-3-5-16/h1-7,10-11,13,22H,8-9,12H2,(H,21,27)(H,24,26)
• InChIKey: JKODGRJXIOZIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.869304
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5582839
• LogD (pH = 7.4): 1.5583307
• Log P: 1.5583326
• Molar Refractivity: 106.2601 cm^3
• Polarizability: 38.801643 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: 1.65
• LOG S: -3.24
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 5