1-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 770693
• Molecular Formular: C16H14ClFN4O
• Molecular Mass: 332.7599632
• Monoisotopic Mass: 332.08401699
• SMILES: n1(c(ncn1)CCn1c(=O)cccc1)Cc1c(Cl)cccc1F
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1CCn1ccccc1=O)Cl
• InChI: InChI=1S/C16H14ClFN4O/c17-13-4-3-5-14(18)12(13)10-22-15(19-11-20-22)7-9-21-8-2-1-6-16(21)23/h1-6,8,11H,7,9-10H2
• InChIKey: KYCRQXLASDUPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(2-{2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}ethyl)pyridin-2-one
• Synonyms: 1-{2-[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]ethyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.487664
• LogD (pH = 7.4): 2.4877493
• Log P: 2.4877505
• Molar Refractivity: 99.2923 cm^3
• Polarizability: 32.10149 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.27
• LOG S: -2.71
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 5