3-{[1-(2,5-difluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 864142
• Molecular Formular: C19H16F2N6O
• Molecular Mass: 382.3667464
• Monoisotopic Mass: 382.1353656
• SMILES: n1(c(nc(n1)CCc1ccccc1)Cc1[nH]c(=O)[nH]n1)c1cc(ccc1F)F
• Canonical SMILES: Fc1ccc(c(c1)n1nc(nc1Cc1n[nH]c(=O)[nH]1)CCc1ccccc1)F
• InChI: InChI=1S/C19H16F2N6O/c20-13-7-8-14(21)15(10-13)27-18(11-17-23-19(28)25-24-17)22-16(26-27)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11H2,(H2,23,24,25,28)
• InChIKey: OZZADXNPQLFOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,5-difluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{[2-(2,5-difluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{[1-(2,5-difluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.003851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.719918
• LogD (pH = 7.4): 4.628721
• Log P: 4.721245
• Molar Refractivity: 99.2806 cm^3
• Polarizability: 36.919014 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -4.19
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 6