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

• ChemBase ID: 347916
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: N1(C(=O)c2c(c3n(ccn3)C)cccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C20H22N4O/c1-3-17-18-9-6-11-23(18)13-14-24(17)20(25)16-8-5-4-7-15(16)19-21-10-12-22(19)2/h4-12,17H,3,13-14H2,1-2H3
• InChIKey: GWDDLSLLHJHWER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)-1-methylimidazole
• Synonyms: 1-ethyl-2-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6248233
• LogD (pH = 7.4): 3.102821
• Log P: 3.1168215
• Molar Refractivity: 109.0023 cm^3
• Polarizability: 37.785973 Å^3
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.76
• LOG S: -3.14
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 3