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

• ChemBase ID: 711952
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1cn(nc1)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cnn(c1)C)nc[nH]2
• InChI: InChI=1S/C19H28N6O/c1-3-4-8-25-9-5-16-17(21-14-20-16)19(25)6-10-24(11-7-19)18(26)15-12-22-23(2)13-15/h12-14H,3-11H2,1-2H3,(H,20,21)
• InChIKey: VIVKRGWEMXEEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6772546
• LogD (pH = 7.4): -0.115149975
• Log P: 0.6966137
• Molar Refractivity: 113.5404 cm^3
• Polarizability: 38.39855 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: 0.57
• LOG S: -2.29
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4