N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase ID: 363739
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)Nc1c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1nc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C17H19N5O2/c1-3-4-9-22-15(11(2)10-18-22)21-17(24)14-16(23)20-13-8-6-5-7-12(13)19-14/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: FGCGLAAOLZFAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC Traditional name: N-(2-butyl-4-methylpyrazol-3-yl)-3-oxo-4H-quinoxaline-2-carboxamide
• Synonyms: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.987676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.977262
• LogD (pH = 7.4): 2.9772155
• Log P: 2.9773228
• Molar Refractivity: 106.0983 cm^3
• Polarizability: 33.70034 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -2.75
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5