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

• ChemBase ID: 720166
• Molecular Formular: C22H22N6
• Molecular Mass: 370.45028
• Monoisotopic Mass: 370.19059473
• SMILES: c1(c2n(c3c(CCc4ncccc4)cccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: c1ccc(nc1)CCc1ccccc1n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H22N6/c1-2-7-21(17(5-1)8-9-18-6-3-4-10-24-18)27-13-12-25-22(27)20-15-19-16-23-11-14-28(19)26-20/h1-7,10,12-13,15,23H,8-9,11,14,16H2
• InChIKey: HNCCBELTAHSVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]ethyl}pyridine
• IUPAC Traditional name: 2-{2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]ethyl}pyridine
• Synonyms: 2-(1-{2-[2-(2-pyridinyl)ethyl]phenyl}-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): 0.4182476
• LogD (pH = 7.4): 2.5011392
• Log P: 3.0743222
• Molar Refractivity: 140.5534 cm^3
• Polarizability: 42.998154 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -1.56
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5