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

• ChemBase ID: 457086
• Molecular Formular: C12H15FN4O
• Molecular Mass: 250.2721032
• Monoisotopic Mass: 250.12298934
• SMILES: n1(c(=O)[nH]nc1CCN)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: NCCc1n[nH]c(=O)n1[C@@H](c1ccc(cc1)F)C
• InChI: InChI=1S/C12H15FN4O/c1-8(9-2-4-10(13)5-3-9)17-11(6-7-14)15-16-12(17)18/h2-5,8H,6-7,14H2,1H3,(H,16,18)/t8-/m1/s1
• InChIKey: YKBGHBGNVPGCRW-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.624246
• LogD (pH = 7.4): -0.2626383
• Log P: 1.0251759
• Molar Refractivity: 65.3692 cm^3
• Polarizability: 24.943186 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -1.93
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 4