5-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase ID: 770816
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: c12n(c(CC(=O)N3Cc4n(nc(c4)C#N)CC3)cn1)cccc2C
• Canonical SMILES: N#Cc1nn2c(c1)CN(CC2)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C17H16N6O/c1-12-3-2-4-22-14(10-19-17(12)22)8-16(24)21-5-6-23-15(11-21)7-13(9-18)20-23/h2-4,7,10H,5-6,8,11H2,1H3
• InChIKey: QMBZIRMAIXBTPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC Traditional name: 5-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• Synonyms: 5-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18038762
• LogD (pH = 7.4): 0.5625894
• Log P: 0.61388564
• Molar Refractivity: 100.5524 cm^3
• Polarizability: 32.99386 Å^3
• Polar Surface Area: 79.22 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: 1.81
• LOG S: -3.35
• Polar Surface Area: 79.22 Å^2
• Rotatable Bonds: 2