2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]quinoxaline

• ChemBase ID: 716032
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(C2CN(c3nc4c(nc3)cccc4)CCC2)c(cn[nH]1)CC
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H21N5/c1-2-13-10-20-22-18(13)14-6-5-9-23(12-14)17-11-19-15-7-3-4-8-16(15)21-17/h3-4,7-8,10-11,14H,2,5-6,9,12H2,1H3,(H,20,22)
• InChIKey: MUXGVNXEYVVDAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]quinoxaline
• IUPAC Traditional name: 2-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]quinoxaline
• Synonyms: 2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]quinoxaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4173882
• LogD (pH = 7.4): 3.4185326
• Log P: 3.4185472
• Molar Refractivity: 92.1634 cm^3
• Polarizability: 35.614006 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.57
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3