7-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase ID: 626652
• Molecular Formular: C16H17N7O2
• Molecular Mass: 339.35188
• Monoisotopic Mass: 339.14437282
• SMILES: c1(n2c(nc1)CN(C(=O)CCn1nnc3c1cccc3)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)CCn1nnc2c1cccc2
• InChI: InChI=1S/C16H17N7O2/c17-16(25)13-9-18-14-10-21(7-8-22(13)14)15(24)5-6-23-12-4-2-1-3-11(12)19-20-23/h1-4,9H,5-8,10H2,(H2,17,25)
• InChIKey: CCBKEDIZXXOVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC Traditional name: 7-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• Synonyms: 7-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.872586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.74621576
• LogD (pH = 7.4): -0.7180475
• Log P: -0.71767414
• Molar Refractivity: 100.4517 cm^3
• Polarizability: 34.57531 Å^3
• Polar Surface Area: 111.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.3
• LOG S: -2.73
• Polar Surface Area: 111.93 Å^2
• Rotatable Bonds: 4