3-{4-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase ID: 592821
• Molecular Formular: C16H17N7O2
• Molecular Mass: 339.35188
• Monoisotopic Mass: 339.14437282
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCN(c2c(=O)[nH]ccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc[nH]c1=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C16H17N7O2/c24-14(11-23-19-12-3-1-2-4-13(12)20-23)21-7-9-22(10-8-21)15-16(25)18-6-5-17-15/h1-6H,7-11H2,(H,18,25)
• InChIKey: PXXJPUMGFBKVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-{4-[2-(1,2,3-benzotriazol-2-yl)acetyl]piperazin-1-yl}-1H-pyrazin-2-one
• Synonyms: 3-[4-(2H-1,2,3-benzotriazol-2-ylacetyl)piperazin-1-yl]pyrazin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.462433
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.37244764
• LogD (pH = 7.4): -0.37254113
• Log P: -0.37220505
• Molar Refractivity: 100.8919 cm^3
• Polarizability: 34.788647 Å^3
• Polar Surface Area: 95.72 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: -0.16
• LOG S: -2.85
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 3