3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine

• ChemBase ID: 469694
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: n1c(onc1CC(C)C)C1CN(Cc2nn3c(c2)CNCC3)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)Cc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C18H28N6O/c1-13(2)8-17-20-18(25-22-17)14-4-3-6-23(11-14)12-15-9-16-10-19-5-7-24(16)21-15/h9,13-14,19H,3-8,10-12H2,1-2H3
• InChIKey: UFGMEVZJLUYTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• IUPAC Traditional name: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• Synonyms: 2-{[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8674579
• LogD (pH = 7.4): 1.276379
• Log P: 1.9147098
• Molar Refractivity: 109.2383 cm^3
• Polarizability: 37.139084 Å^3
• Polar Surface Area: 72.01 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: 0.4
• LOG S: -1.04
• Polar Surface Area: 72.01 Å^2
• Rotatable Bonds: 5