1-[(4-fluorophenyl)methyl]-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperazin-2-one

• ChemBase ID: 396862
• Molecular Formular: C17H15FN6O2
• Molecular Mass: 354.3384032
• Monoisotopic Mass: 354.12405197
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1nc2n(n1)cccn2
• InChI: InChI=1S/C17H15FN6O2/c18-13-4-2-12(3-5-13)10-22-8-9-23(11-14(22)25)16(26)15-20-17-19-6-1-7-24(17)21-15/h1-7H,8-11H2
• InChIKey: ZMYOCYZDNLANHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperazin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperazin-2-one
• Synonyms: 1-(4-fluorobenzyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.399946
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2399919
• LogD (pH = 7.4): 1.2399919
• Log P: 1.2399919
• Molar Refractivity: 102.6978 cm^3
• Polarizability: 33.43844 Å^3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.96
• LOG S: -1.56
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 3