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

• ChemBase ID: 486735
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: n1(c(=O)[nH]nc1CCCN1CCOCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCCN2CCOCC2)n[nH]c1=O
• InChI: InChI=1S/C16H22N4O3/c1-22-14-6-4-13(5-7-14)20-15(17-18-16(20)21)3-2-8-19-9-11-23-12-10-19/h4-7H,2-3,8-12H2,1H3,(H,18,21)
• InChIKey: CUYJEXAGEIONAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.643803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32441053
• LogD (pH = 7.4): 1.1531469
• Log P: 1.3627768
• Molar Refractivity: 86.261 cm^3
• Polarizability: 33.25912 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -2.99
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 6