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

• ChemBase ID: 752854
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H20N4O/c1-2-17-18-8-4-10-21(18)12-13-22(17)19(24)15-6-3-7-16(14-15)23-11-5-9-20-23/h3-11,14,17H,2,12-13H2,1H3
• InChIKey: AKBPOPSRVOVEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0726063
• LogD (pH = 7.4): 3.0726628
• Log P: 3.0726635
• Molar Refractivity: 94.4109 cm^3
• Polarizability: 36.017555 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: 2.93
• LOG S: -4.04
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 3