N-(2-{4-[(2-fluorophenyl)methyl]morpholin-2-yl}ethyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 437543
• Molecular Formular: C16H20FN5O2
• Molecular Mass: 333.3607032
• Monoisotopic Mass: 333.16010313
• SMILES: c1(ncn[nH]1)C(=O)NCCC1OCCN(Cc2c(F)cccc2)C1
• Canonical SMILES: Fc1ccccc1CN1CCOC(C1)CCNC(=O)c1ncn[nH]1
• InChI: InChI=1S/C16H20FN5O2/c17-14-4-2-1-3-12(14)9-22-7-8-24-13(10-22)5-6-18-16(23)15-19-11-20-21-15/h1-4,11,13H,5-10H2,(H,18,23)(H,19,20,21)
• InChIKey: RRBKRKAJCSWZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(2-fluorophenyl)methyl]morpholin-2-yl}ethyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-(2-{4-[(2-fluorophenyl)methyl]morpholin-2-yl}ethyl)-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-{2-[4-(2-fluorobenzyl)morpholin-2-yl]ethyl}-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.9261627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0730956
• LogD (pH = 7.4): -0.28454787
• Log P: 0.17614697
• Molar Refractivity: 88.83 cm^3
• Polarizability: 32.81247 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.14
• LOG S: -3.06
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6