7-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase ID: 737805
• Molecular Formular: C16H16N8O2
• Molecular Mass: 352.35064
• Monoisotopic Mass: 352.13962179
• SMILES: c1(n2c(nc1)CN(C(=O)Cc1ccc(n3nnnc3)cc1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H16N8O2/c17-16(26)13-8-18-14-9-22(5-6-23(13)14)15(25)7-11-1-3-12(4-2-11)24-10-19-20-21-24/h1-4,8,10H,5-7,9H2,(H2,17,26)
• InChIKey: KOVZSDIXGMLMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC Traditional name: 7-{2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• Synonyms: 7-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.872585
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2377473
• LogD (pH = 7.4): -1.2095833
• Log P: -1.2092099
• Molar Refractivity: 94.6941 cm^3
• Polarizability: 34.663883 Å^3
• Polar Surface Area: 124.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.39
• LOG S: -2.1
• Polar Surface Area: 124.82 Å^2
• Rotatable Bonds: 4