N-[(3,4-difluorophenyl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 404363
• Molecular Formular: C18H16F2N4O
• Molecular Mass: 342.3426464
• Monoisotopic Mass: 342.12921759
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16F2N4O/c19-15-7-6-14(10-16(15)20)11-21-18(25)17-12-24(23-22-17)9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,21,25)
• InChIKey: CZCCYNTVTJZVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(3,4-difluorobenzyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5034077
• LogD (pH = 7.4): 3.503388
• Log P: 3.503408
• Molar Refractivity: 101.3345 cm^3
• Polarizability: 33.049408 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -5.78
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6