1-[3-(4-fluorophenoxy)propyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine

• ChemBase ID: 459651
• Molecular Formular: C20H28FN5O
• Molecular Mass: 373.4676232
• Monoisotopic Mass: 373.22778876
• SMILES: n1n2c(cc1CN1CCN(CC1)CCCOc1ccc(F)cc1)CNCC2
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H28FN5O/c21-17-2-4-20(5-3-17)27-13-1-7-24-9-11-25(12-10-24)16-18-14-19-15-22-6-8-26(19)23-18/h2-5,14,22H,1,6-13,15-16H2
• InChIKey: BFGWWTWHLNOUAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenoxy)propyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• IUPAC Traditional name: 1-[3-(4-fluorophenoxy)propyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• Synonyms: 2-({4-[3-(4-fluorophenoxy)propyl]-1-piperazinyl}methyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9639034
• LogD (pH = 7.4): 0.43302765
• Log P: 1.4246304
• Molar Refractivity: 115.8225 cm^3
• Polarizability: 40.355133 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -1.25
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 7