5-{3-carbamoyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 398975
• Molecular Formular: C14H12N6O4
• Molecular Mass: 328.28288
• Monoisotopic Mass: 328.09200289
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1Cc3n(c(cn3)C(=O)N)CC1)cc2)[O-]
• Canonical SMILES: O=C(c1ccc2c(c1)no[n+]2[O-])N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C14H12N6O4/c15-13(21)11-6-16-12-7-18(3-4-19(11)12)14(22)8-1-2-10-9(5-8)17-24-20(10)23/h1-2,5-6H,3-4,7H2,(H2,15,21)
• InChIKey: XWGJHHGIXQMZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-carbamoyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{3-carbamoyl-5H,6H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 7-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8725605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4066784
• LogD (pH = 7.4): -2.3774867
• Log P: -2.3771
• Molar Refractivity: 103.5871 cm^3
• Polarizability: 30.49051 Å^3
• Polar Surface Area: 134.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.69
• LOG S: -2.32
• Polar Surface Area: 134.19 Å^2
• Rotatable Bonds: 2