2-phenoxy-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)pyridine

• ChemBase ID: 565235
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c1(c2n(c3cnc(Oc4ccccc4)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: c1ccc(cc1)Oc1ccc(cn1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H18N6O/c1-2-4-17(5-3-1)27-19-7-6-15(14-23-19)25-10-9-22-20(25)18-12-16-13-21-8-11-26(16)24-18/h1-7,9-10,12,14,21H,8,11,13H2
• InChIKey: NODGNKYONNTMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)pyridine
• IUPAC Traditional name: 2-phenoxy-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)pyridine
• Synonyms: 2-[1-(6-phenoxy-3-pyridinyl)-1H-imidazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42747703
• LogD (pH = 7.4): 2.1918914
• Log P: 2.7587883
• Molar Refractivity: 133.1933 cm^3
• Polarizability: 40.183064 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -2.07
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 4