5-(1H-imidazol-4-ylmethyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 509353
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c1(nn2c(c1)CN(Cc1nc[nH]c1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1c[nH]cn1)Nc1ccccc1
• InChI: InChI=1S/C17H18N6O/c24-17(20-13-4-2-1-3-5-13)16-8-15-11-22(6-7-23(15)21-16)10-14-9-18-12-19-14/h1-5,8-9,12H,6-7,10-11H2,(H,18,19)(H,20,24)
• InChIKey: GKVNKAAFKGUCBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-4-ylmethyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(1H-imidazol-4-ylmethyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-(1H-imidazol-4-ylmethyl)-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.392845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5987705
• LogD (pH = 7.4): 1.228172
• Log P: 1.256189
• Molar Refractivity: 103.6193 cm^3
• Polarizability: 34.24844 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.92
• LOG S: -2.33
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4