5-methyl-1'-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 475840
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cn(nc1)c1cc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H28N6/c1-17-4-3-5-19(12-17)28-15-18(13-25-28)14-27-10-7-22(8-11-27)21-20(23-16-24-21)6-9-26(22)2/h3-5,12-13,15-16H,6-11,14H2,1-2H3,(H,23,24)
• InChIKey: YICFOAOTHZTDOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1'-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methyl-1'-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-methyl-1'-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.955637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7689315
• LogD (pH = 7.4): 1.0583951
• Log P: 2.1874988
• Molar Refractivity: 113.8372 cm^3
• Polarizability: 43.6831 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -2.49
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 3