5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,1,3-benzoxadiazole

• ChemBase ID: 494073
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: N1(C(=O)c2cc3c(non3)cc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C16H16N4O2/c1-2-14-15-4-3-7-19(15)8-9-20(14)16(21)11-5-6-12-13(10-11)18-22-17-12/h3-7,10,14H,2,8-9H2,1H3
• InChIKey: HRJQPNILPJVTNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,1,3-benzoxadiazole
• Synonyms: 5-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3368678
• LogD (pH = 7.4): 2.3368678
• Log P: 2.3368678
• Molar Refractivity: 82.126 cm^3
• Polarizability: 31.58403 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.5
• LOG S: -3.5
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 2