1-[(4-tert-butylphenyl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine

• ChemBase ID: 432098
• Molecular Formular: C22H33N5
• Molecular Mass: 367.53092
• Monoisotopic Mass: 367.27359608
• SMILES: n1n2c(cc1CN1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)CNCC2
• Canonical SMILES: CC(c1ccc(cc1)CN1CCN(CC1)Cc1nn2c(c1)CNCC2)(C)C
• InChI: InChI=1S/C22H33N5/c1-22(2,3)19-6-4-18(5-7-19)16-25-10-12-26(13-11-25)17-20-14-21-15-23-8-9-27(21)24-20/h4-7,14,23H,8-13,15-17H2,1-3H3
• InChIKey: DDEOCCLGGSFNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5325904
• LogD (pH = 7.4): 1.8621747
• Log P: 2.8474486
• Molar Refractivity: 123.467 cm^3
• Polarizability: 43.65528 Å^3
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -1.92
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 5