3-benzyl-4-(1H-1,2,3-triazole-5-carbonyl)piperazin-2-one

• ChemBase ID: 789560
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: N1(C(=O)c2[nH]nnc2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C14H15N5O2/c20-13-12(8-10-4-2-1-3-5-10)19(7-6-15-13)14(21)11-9-16-18-17-11/h1-5,9,12H,6-8H2,(H,15,20)(H,16,17,18)
• InChIKey: PBAVLNGWTPGWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(1H-1,2,3-triazole-5-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-(3H-1,2,3-triazole-4-carbonyl)piperazin-2-one
• Synonyms: 3-benzyl-4-(1H-1,2,3-triazol-5-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1177535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.028434189
• LogD (pH = 7.4): -1.0747112
• Log P: 0.06282994
• Molar Refractivity: 76.7991 cm^3
• Polarizability: 28.4363 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.49
• LOG S: -1.32
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3