1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 425189
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)C(n1ncc(c1)C)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)C(n1ncc(c1)C)C)nc[nH]2
• InChI: InChI=1S/C19H28N6O/c1-4-24-8-5-16-17(21-13-20-16)19(24)6-9-23(10-7-19)18(26)15(3)25-12-14(2)11-22-25/h11-13,15H,4-10H2,1-3H3,(H,20,21)
• InChIKey: UIUREWJBNMCBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-methylpyrazol-1-yl)propan-1-one
• Synonyms: 5-ethyl-1'-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3576847
• LogD (pH = 7.4): 0.13157125
• Log P: 0.6321087
• Molar Refractivity: 112.7789 cm^3
• Polarizability: 38.60908 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -2.94
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3