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

• ChemBase ID: 748599
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)Cn1nccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cn1cccn1)nc[nH]2
• InChI: InChI=1S/C18H26N6O/c1-2-8-23-10-4-15-17(20-14-19-15)18(23)5-11-22(12-6-18)16(25)13-24-9-3-7-21-24/h3,7,9,14H,2,4-6,8,10-13H2,1H3,(H,19,20)
• InChIKey: VFZDKVIZMNTSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyrazol-1-yl)ethanone
• Synonyms: 5-propyl-1'-(1H-pyrazol-1-ylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2017052
• LogD (pH = 7.4): -0.65170974
• Log P: 0.072445475
• Molar Refractivity: 107.7678 cm^3
• Polarizability: 36.847244 Å^3
• Polar Surface Area: 70.05 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: 1.05
• LOG S: -2.59
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4