(1S)-1-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine

• ChemBase ID: 353744
• Molecular Formular: C14H15FN6
• Molecular Mass: 286.3075032
• Monoisotopic Mass: 286.13422273
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1[C@H](Cc1c[nH]cn1)N)C
• InChI: InChI=1S/C14H15FN6/c1-9-19-14(13(16)6-11-7-17-8-18-11)21(20-9)12-4-2-10(15)3-5-12/h2-5,7-8,13H,6,16H2,1H3,(H,17,18)/t13-/m0/s1
• InChIKey: PKCPGPAXKYRFPD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-4-yl)ethanamine
• Synonyms: (1S)-1-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.331789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6355271
• LogD (pH = 7.4): 0.64878815
• Log P: 1.346867
• Molar Refractivity: 77.7249 cm^3
• Polarizability: 29.48904 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -1.11
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 4