2-benzyl-N-(1-ethyl-1H-1,2,3-triazol-4-yl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 666496
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: C(=O)(N1C(C(=O)NCC1)Cc1ccccc1)Nc1nnn(c1)CC
• Canonical SMILES: CCn1nnc(c1)NC(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C16H20N6O2/c1-2-21-11-14(19-20-21)18-16(24)22-9-8-17-15(23)13(22)10-12-6-4-3-5-7-12/h3-7,11,13H,2,8-10H2,1H3,(H,17,23)(H,18,24)
• InChIKey: HDXKLTBVZHLYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-(1-ethyl-1H-1,2,3-triazol-4-yl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 2-benzyl-N-(1-ethyl-1,2,3-triazol-4-yl)-3-oxopiperazine-1-carboxamide
• Synonyms: 2-benzyl-N-(1-ethyl-1H-1,2,3-triazol-4-yl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8422365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2712929
• LogD (pH = 7.4): 1.2711459
• Log P: 1.271295
• Molar Refractivity: 101.661 cm^3
• Polarizability: 33.369957 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.1
• LOG S: -1.97
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4