N-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)propanamide

• ChemBase ID: 748102
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(C(=O)c2cc(NC(=O)CC)ccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C19H23N3O2/c1-3-16-17-9-6-10-21(17)11-12-22(16)19(24)14-7-5-8-15(13-14)20-18(23)4-2/h5-10,13,16H,3-4,11-12H2,1-2H3,(H,20,23)
• InChIKey: JOQTZPBMTUNTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)propanamide
• IUPAC Traditional name: N-(3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)propanamide
• Synonyms: N-{3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.838847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9250913
• LogD (pH = 7.4): 2.9250913
• Log P: 2.9250913
• Molar Refractivity: 95.5391 cm^3
• Polarizability: 35.65549 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.06
• LOG S: -4.19
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4