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

• ChemBase ID: 502907
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c1(c2n(C3CCN(c4cc(ccc4)C)CC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H26N6/c1-16-3-2-4-18(13-16)25-9-5-17(6-10-25)26-11-8-23-21(26)20-14-19-15-22-7-12-27(19)24-20/h2-4,8,11,13-14,17,22H,5-7,9-10,12,15H2,1H3
• InChIKey: KIEYLPILWYPDHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidine
• IUPAC Traditional name: 1-(3-methylphenyl)-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)piperidine
• Synonyms: 2-{1-[1-(3-methylphenyl)-4-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): 0.060753725
• LogD (pH = 7.4): 2.0833797
• Log P: 2.655105
• Molar Refractivity: 129.6898 cm^3
• Polarizability: 41.373432 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -1.59
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 3