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

• ChemBase ID: 751525
• Molecular Formular: C15H15ClN4O2S
• Molecular Mass: 350.8232
• Monoisotopic Mass: 350.06042442
• SMILES: c1(n2c(nc1)CN(C(=O)CSc1ccc(Cl)cc1)CC2)C(=O)N
• Canonical SMILES: Clc1ccc(cc1)SCC(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C15H15ClN4O2S/c16-10-1-3-11(4-2-10)23-9-14(21)19-5-6-20-12(15(17)22)7-18-13(20)8-19/h1-4,7H,5-6,8-9H2,(H2,17,22)
• InChIKey: GIGMSEHZHJWXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4859918
• LogD (pH = 7.4): 0.5141553
• Log P: 0.51452863
• Molar Refractivity: 90.2475 cm^3
• Polarizability: 34.243675 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -2.96
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4