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

• ChemBase ID: 818120
• Molecular Formular: C15H15FN4OS
• Molecular Mass: 318.3692032
• Monoisotopic Mass: 318.09506034
• SMILES: n1(c(n[nH]c1=O)Cc1nc(cs1)C)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)[C@H](n1c(n[nH]c1=O)Cc1scc(n1)C)C
• InChI: InChI=1S/C15H15FN4OS/c1-9-8-22-14(17-9)7-13-18-19-15(21)20(13)10(2)11-3-5-12(16)6-4-11/h3-6,8,10H,7H2,1-2H3,(H,19,21)/t10-/m1/s1
• InChIKey: VMJXARVZVNSKJR-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.963722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9493828
• LogD (pH = 7.4): 2.9485176
• Log P: 2.9496155
• Molar Refractivity: 81.3091 cm^3
• Polarizability: 30.745514 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.01
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 4