5-methyl-1'-(3-phenyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 765347
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1c[nH]nc1c1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H24N6O/c1-26-10-7-17-19(23-14-22-17)21(26)8-11-27(12-9-21)20(28)16-13-24-25-18(16)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: YAGHEMKDWQNXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.808747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40236148
• LogD (pH = 7.4): 0.9708101
• Log P: 1.2821144
• Molar Refractivity: 109.215 cm^3
• Polarizability: 42.05402 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.57
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 2