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

• ChemBase ID: 782270
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: c1(nn2c(c1)CN(Cc1nc[nH]c1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1c[nH]cn1)NCc1ccccn1
• InChI: InChI=1S/C17H19N7O/c25-17(20-9-13-3-1-2-4-19-13)16-7-15-11-23(5-6-24(15)22-16)10-14-8-18-12-21-14/h1-4,7-8,12H,5-6,9-11H2,(H,18,21)(H,20,25)
• InChIKey: JJDQWVFBYFWGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866537
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8485623
• LogD (pH = 7.4): -0.2013576
• Log P: -0.17310692
• Molar Refractivity: 103.9944 cm^3
• Polarizability: 35.02066 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.4
• LOG S: -1.33
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 5