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

• ChemBase ID: 618850
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: n1n2c(cc1CN1CCC(c3[nH]nc(c3)Cc3ccccc3)CC1)CNCC2
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(c1)C1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H28N6/c1-2-4-17(5-3-1)12-19-14-22(25-24-19)18-6-9-27(10-7-18)16-20-13-21-15-23-8-11-28(21)26-20/h1-5,13-14,18,23H,6-12,15-16H2,(H,24,25)
• InChIKey: SRHSHSHPUJAWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.880415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7786403
• LogD (pH = 7.4): 1.4235586
• Log P: 2.1139302
• Molar Refractivity: 123.8793 cm^3
• Polarizability: 42.90392 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -1.81
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5