1-{[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 684188
• Molecular Formular: C17H15F3N4O
• Molecular Mass: 348.3224096
• Monoisotopic Mass: 348.11979578
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)Cc1n(ncn1)CCc1ccccc1
• Canonical SMILES: O=c1ccc(cn1Cc1ncnn1CCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O/c18-17(19,20)14-6-7-16(25)23(10-14)11-15-21-12-22-24(15)9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2
• InChIKey: FOVGELGMVOWAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4000018
• LogD (pH = 7.4): 2.4004352
• Log P: 2.4004407
• Molar Refractivity: 99.5412 cm^3
• Polarizability: 31.549044 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -4.05
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 6