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

• ChemBase ID: 473279
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c1(c2n([C@@H]3CN(Cc4ccccc4)CCC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: c1ccc(cc1)CN1CCC[C@@H](C1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H26N6/c1-2-5-17(6-3-1)15-25-10-4-7-18(16-25)26-11-9-23-21(26)20-13-19-14-22-8-12-27(19)24-20/h1-3,5-6,9,11,13,18,22H,4,7-8,10,12,14-16H2/t18-/m0/s1
• InChIKey: STDXSNZVNFIBHA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.069488
• LogD (pH = 7.4): 0.2985202
• Log P: 2.4324396
• Molar Refractivity: 128.5419 cm^3
• Polarizability: 41.842796 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -1.28
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 4