N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-oxopiperazine-2-carboxamide

• ChemBase ID: 725633
• Molecular Formular: C11H18N6O2
• Molecular Mass: 266.29962
• Monoisotopic Mass: 266.14912385
• SMILES: n1(c(nnc1)CCNC(=O)C1NC(=O)CNC1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1CNCC(=O)N1
• InChI: InChI=1S/C11H18N6O2/c1-2-17-7-14-16-9(17)3-4-13-11(19)8-5-12-6-10(18)15-8/h7-8,12H,2-6H2,1H3,(H,13,19)(H,15,18)
• InChIKey: VQRMYRNETFJNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-oxopiperazine-2-carboxamide
• IUPAC Traditional name: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxopiperazine-2-carboxamide
• Synonyms: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-oxopiperazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.827485
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7244582
• LogD (pH = 7.4): -2.8633225
• Log P: -2.826799
• Molar Refractivity: 69.532 cm^3
• Polarizability: 26.066076 Å^3
• Polar Surface Area: 100.94 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3
• Log P: -2.14
• LOG S: -0.62
• Polar Surface Area: 100.94 Å^2