5-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]quinoxaline

• ChemBase ID: 428063
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H17N5O/c23-17(13-4-1-5-15-16(13)19-9-8-18-15)22-10-2-3-12(11-22)14-6-7-20-21-14/h1,4-9,12H,2-3,10-11H2,(H,20,21)
• InChIKey: FIQQFJFVVSNSCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 5-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]quinoxaline
• Synonyms: 5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.055885
• LogD (pH = 7.4): 1.0560458
• Log P: 1.0560482
• Molar Refractivity: 86.6509 cm^3
• Polarizability: 33.771805 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.59
• LOG S: -2.25
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2