1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 678347
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: C(=O)(N1Cc2n(cnc2)CC1)C(n1nccc1)CC
• Canonical SMILES: CCC(C(=O)N1CCn2c(C1)cnc2)n1cccn1
• InChI: InChI=1S/C13H17N5O/c1-2-12(18-5-3-4-15-18)13(19)16-6-7-17-10-14-8-11(17)9-16/h3-5,8,10,12H,2,6-7,9H2,1H3
• InChIKey: HNPQOLJMBFFUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-(pyrazol-1-yl)butan-1-one
• Synonyms: 7-[2-(1H-pyrazol-1-yl)butanoyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.28428614
• LogD (pH = 7.4): 0.15712531
• Log P: 0.18894067
• Molar Refractivity: 82.0521 cm^3
• Polarizability: 26.931765 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.09
• LOG S: -2.33
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3