4-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one

• ChemBase ID: 491582
• Molecular Formular: C14H14ClN5O2
• Molecular Mass: 319.74626
• Monoisotopic Mass: 319.08360239
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C14H14ClN5O2/c15-11-4-2-1-3-10(11)7-20-8-12(17-18-20)14(22)19-6-5-16-13(21)9-19/h1-4,8H,5-7,9H2,(H,16,21)
• InChIKey: HQRYLFJIYFFCAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one
• IUPAC Traditional name: 4-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-2-one
• Synonyms: 4-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.985316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75578225
• LogD (pH = 7.4): 0.7557814
• Log P: 0.75578237
• Molar Refractivity: 92.0701 cm^3
• Polarizability: 30.291063 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -1.81
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3