2-{1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase ID: 661598
• Molecular Formular: C15H16ClFN4O
• Molecular Mass: 322.7651432
• Monoisotopic Mass: 322.09966705
• SMILES: n1(c(nc(n1)CC(=O)N)C1CCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: NC(=O)Cc1nc(n(n1)Cc1c(F)cccc1Cl)C1CCC1
• InChI: InChI=1S/C15H16ClFN4O/c16-11-5-2-6-12(17)10(11)8-21-15(9-3-1-4-9)19-14(20-21)7-13(18)22/h2,5-6,9H,1,3-4,7-8H2,(H2,18,22)
• InChIKey: CDTPZHBTFFOOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0059988
• LogD (pH = 7.4): 3.0061393
• Log P: 3.0061412
• Molar Refractivity: 93.0009 cm^3
• Polarizability: 30.697958 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.25
• LOG S: -2.62
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5