3-(3-methoxyphenyl)-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2-oxazole

• ChemBase ID: 826606
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2cc(no2)c2cc(OC)ccc2)ccn1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)Cn1ccnc1c1cc2n(n1)CCNC2
• InChI: InChI=1S/C20H20N6O2/c1-27-16-4-2-3-14(9-16)18-11-17(28-24-18)13-25-7-6-22-20(25)19-10-15-12-21-5-8-26(15)23-19/h2-4,6-7,9-11,21H,5,8,12-13H2,1H3
• InChIKey: FYBLFGZWJTZMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2-oxazole
• IUPAC Traditional name: 3-(3-methoxyphenyl)-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,2-oxazole
• Synonyms: 2-(1-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-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): -0.26406398
• LogD (pH = 7.4): 1.5400946
• Log P: 2.1081815
• Molar Refractivity: 125.8585 cm^3
• Polarizability: 41.272404 Å^3
• Polar Surface Area: 82.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.6
• LOG S: -1.73
• Polar Surface Area: 82.93 Å^2
• Rotatable Bonds: 5