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

• ChemBase ID: 757978
• Molecular Formular: C15H19ClN4O2
• Molecular Mass: 322.78996
• Monoisotopic Mass: 322.11965355
• SMILES: n1(c(=O)[nH]nc1CCCN1CCOCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(CCCN2CCOCC2)n[nH]c1=O
• InChI: InChI=1S/C15H19ClN4O2/c16-12-3-1-4-13(11-12)20-14(17-18-15(20)21)5-2-6-19-7-9-22-10-8-19/h1,3-4,11H,2,5-10H2,(H,18,21)
• InChIKey: JTNZUQFTLLVULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.643136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4589983
• LogD (pH = 7.4): 1.9232581
• Log P: 2.1244926
• Molar Refractivity: 84.6026 cm^3
• Polarizability: 32.626747 Å^3
• Polar Surface Area: 57.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.7
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5