2-(5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

• ChemBase ID: 376910
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(nc(on1)CN1CCN(C2Cc3c(CC2)cccc3)CC1)c1nccnc1
• Canonical SMILES: c1cnc(cn1)c1noc(n1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N6O/c1-2-4-17-13-18(6-5-16(17)3-1)27-11-9-26(10-12-27)15-20-24-21(25-28-20)19-14-22-7-8-23-19/h1-4,7-8,14,18H,5-6,9-13,15H2
• InChIKey: CVXZQOWUIGHGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC Traditional name: 2-(5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• Synonyms: 2-(5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.23966424
• LogD (pH = 7.4): 1.5518239
• Log P: 2.5072408
• Molar Refractivity: 118.2676 cm^3
• Polarizability: 41.54948 Å^3
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.18
• LOG S: -1.51
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 4