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

• ChemBase ID: 665426
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nc(no2)Cc2ccccc2)ccn1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H19N7O/c1-2-4-14(5-3-1)10-17-22-18(27-24-17)13-25-8-7-21-19(25)16-11-15-12-20-6-9-26(15)23-16/h1-5,7-8,11,20H,6,9-10,12-13H2
• InChIKey: ZZFLTQANKYWNPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-benzyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,2,4-oxadiazole
• Synonyms: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)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): -0.29342666
• LogD (pH = 7.4): 1.5227114
• Log P: 2.0909507
• Molar Refractivity: 122.601 cm^3
• Polarizability: 38.287586 Å^3
• Polar Surface Area: 86.59 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: -0.14
• LOG S: -2.02
• Polar Surface Area: 86.59 Å^2
• Rotatable Bonds: 5