2-(2H-1,2,3-benzotriazol-2-yl)-1-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 634244
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc[nH]1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C15H17N7O/c23-14(9-22-19-12-5-1-2-6-13(12)20-22)21-7-3-4-11(8-21)15-16-10-17-18-15/h1-2,5-6,10-11H,3-4,7-9H2,(H,16,17,18)
• InChIKey: XNTYIWFMRSUVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 2-{2-oxo-2-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl}-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861469
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.074497946
• LogD (pH = 7.4): 0.073379725
• Log P: 0.07472867
• Molar Refractivity: 96.5503 cm^3
• Polarizability: 32.67369 Å^3
• Polar Surface Area: 92.59 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: 1.08
• LOG S: -2.39
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3