4-(5-fluoro-2-methylphenyl)-3-[3-(morpholin-4-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 773664
• Molecular Formular: C16H21FN4O2
• Molecular Mass: 320.3619432
• Monoisotopic Mass: 320.16485415
• SMILES: n1(c(=O)[nH]nc1CCCN1CCOCC1)c1cc(ccc1C)F
• Canonical SMILES: Cc1ccc(cc1n1c(CCCN2CCOCC2)n[nH]c1=O)F
• InChI: InChI=1S/C16H21FN4O2/c1-12-4-5-13(17)11-14(12)21-15(18-19-16(21)22)3-2-6-20-7-9-23-10-8-20/h4-5,11H,2-3,6-10H2,1H3,(H,19,22)
• InChIKey: DCZWHRHXIHCWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-fluoro-2-methylphenyl)-3-[3-(morpholin-4-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(5-fluoro-2-methylphenyl)-5-[3-(morpholin-4-yl)propyl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-(5-fluoro-2-methylphenyl)-5-(3-morpholin-4-ylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.642323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51045096
• LogD (pH = 7.4): 1.9750924
• Log P: 2.1765714
• Molar Refractivity: 85.0554 cm^3
• Polarizability: 32.19526 Å^3
• Polar Surface Area: 57.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -3.62
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5