6-(3-chlorophenyl)-N-ethyl-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 517873
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: c12n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)cc(n1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nc2n(c1)cc(n(c2=O)CC=C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H17ClN4O2/c1-3-8-23-15(12-6-5-7-13(19)9-12)11-22-10-14(17(24)20-4-2)21-16(22)18(23)25/h3,5-7,9-11H,1,4,8H2,2H3,(H,20,24)
• InChIKey: XRRSSFLECFUVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chlorophenyl)-N-ethyl-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-(3-chlorophenyl)-N-ethyl-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• Synonyms: 7-allyl-6-(3-chlorophenyl)-N-ethyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 36.138126 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.946753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3909028
• LogD (pH = 7.4): 2.3909025
• Log P: 2.3909028
• Molar Refractivity: 97.6694 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 68.4 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -4.06