2-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-imidazole

• ChemBase ID: 337402
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: c1(nn2c(c1)CN(Cc1ncc[nH]1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ncc[nH]1)N1CCCC1
• InChI: InChI=1S/C15H20N6O/c22-15(20-5-1-2-6-20)13-9-12-10-19(7-8-21(12)18-13)11-14-16-3-4-17-14/h3-4,9H,1-2,5-8,10-11H2,(H,16,17)
• InChIKey: CJQLYQRASGXUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-imidazole
• Synonyms: 5-(1H-imidazol-2-ylmethyl)-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7782215
• LogD (pH = 7.4): -0.16565612
• Log P: -0.14021142
• Molar Refractivity: 94.3478 cm^3
• Polarizability: 31.131329 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.54
• LOG S: -2.24
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3