6-[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]quinoxaline

• ChemBase ID: 854501
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c1(n(nc(n1)CCOC)C1CCN(CC1)C)c1cc2nccnc2cc1
• Canonical SMILES: COCCc1nn(c(n1)c1ccc2c(c1)nccn2)C1CCN(CC1)C
• InChI: InChI=1S/C19H24N6O/c1-24-10-5-15(6-11-24)25-19(22-18(23-25)7-12-26-2)14-3-4-16-17(13-14)21-9-8-20-16/h3-4,8-9,13,15H,5-7,10-12H2,1-2H3
• InChIKey: JQWSSZTXJCIWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]quinoxaline
• IUPAC Traditional name: 6-[5-(2-methoxyethyl)-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]quinoxaline
• Synonyms: 6-[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6911063
• LogD (pH = 7.4): -0.01291902
• Log P: 1.5394346
• Molar Refractivity: 121.8578 cm^3
• Polarizability: 40.16224 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.57
• LOG S: -2.1
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5