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

• ChemBase ID: 389239
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)Cn1nccc1C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)Cn1nccc1C
• InChI: InChI=1S/C18H24N6O2/c1-13-3-7-21-24(13)11-16(26)22-9-5-18(6-10-22)17-15(19-12-20-17)4-8-23(18)14(2)25/h3,7,12H,4-6,8-11H2,1-2H3,(H,19,20)
• InChIKey: DVTCCSGDFGFVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8353087
• LogD (pH = 7.4): -1.3925277
• Log P: -1.3804293
• Molar Refractivity: 107.9161 cm^3
• Polarizability: 36.565876 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.01
• LOG S: -3.1
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 2