3-(2-aminoethyl)-4-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 366075
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: n1(c(=O)[nH]nc1CCN)[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: NCCc1n[nH]c(=O)n1[C@@H](c1ccc(cc1)OC)C
• InChI: InChI=1S/C13H18N4O2/c1-9(10-3-5-11(19-2)6-4-10)17-12(7-8-14)15-16-13(17)18/h3-6,9H,7-8,14H2,1-2H3,(H,16,18)/t9-/m1/s1
• InChIKey: UTNWCFAKESZUJO-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-4-[(1R)-1-(4-methoxyphenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(2-aminoethyl)-4-[(1R)-1-(4-methoxyphenyl)ethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-(2-aminoethyl)-4-[(1R)-1-(4-methoxyphenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9246192
• LogD (pH = 7.4): -0.56301147
• Log P: 0.7248027
• Molar Refractivity: 71.616 cm^3
• Polarizability: 27.770876 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -1.83
• Polar Surface Area: 85.93 Å^2
• Rotatable Bonds: 5