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

• ChemBase ID: 718760
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n12c(cc(n1)CN1C(CCC1)C)CN(Cc1nc(oc1)c1ccccc1)CC2
• Canonical SMILES: CC1CCCN1Cc1nn2c(c1)CN(CC2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-17-6-5-9-26(17)14-19-12-21-15-25(10-11-27(21)24-19)13-20-16-28-22(23-20)18-7-3-2-4-8-18/h2-4,7-8,12,16-17H,5-6,9-11,13-15H2,1H3
• InChIKey: HEHDZIRLGODZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-2-phenyl-1,3-oxazole
• IUPAC Traditional name: 4-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-2-phenyl-1,3-oxazole
• Synonyms: 2-[(2-methyl-1-pyrrolidinyl)methyl]-5-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35020417
• LogD (pH = 7.4): 2.1582787
• Log P: 2.7088265
• Molar Refractivity: 131.2943 cm^3
• Polarizability: 42.915516 Å^3
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.81
• LOG S: -2.49
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 5