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

• ChemBase ID: 552898
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(c2n(c3ccc(OCc4ncccc4)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: c1ccc(nc1)COc1ccc(cc1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H20N6O/c1-2-8-23-16(3-1)15-28-19-6-4-17(5-7-19)26-11-10-24-21(26)20-13-18-14-22-9-12-27(18)25-20/h1-8,10-11,13,22H,9,12,14-15H2
• InChIKey: WFUHBJGFGAEAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.028012786
• LogD (pH = 7.4): 1.7452946
• Log P: 2.3123174
• Molar Refractivity: 137.1926 cm^3
• Polarizability: 41.95612 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -0.79
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 5