6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 689357
• Molecular Formular: C19H17ClF2N4O2
• Molecular Mass: 406.8136864
• Monoisotopic Mass: 406.10080992
• SMILES: c12n(cc(n(c2=O)CC2CC2)c2cc(Cl)ccc2)cc(n1)C(=O)NCC(F)F
• Canonical SMILES: FC(CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccc(c1)Cl)CC1CC1)F
• InChI: InChI=1S/C19H17ClF2N4O2/c20-13-3-1-2-12(6-13)15-10-25-9-14(18(27)23-7-16(21)22)24-17(25)19(28)26(15)8-11-4-5-11/h1-3,6,9-11,16H,4-5,7-8H2,(H,23,27)
• InChIKey: KTZRNSHZAMYQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• Synonyms: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8650675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.549758
• LogD (pH = 7.4): 2.549758
• Log P: 2.549758
• Molar Refractivity: 100.2605 cm^3
• Polarizability: 37.07045 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.43
• Polar Surface Area: 68.4 Å^2
• Rotatable Bonds: 6