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

• ChemBase ID: 335773
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1n[nH]cc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1n[nH]cc1)nc[nH]2
• InChI: InChI=1S/C18H26N6O/c1-2-3-9-24-10-5-14-16(20-13-19-14)18(24)6-11-23(12-7-18)17(25)15-4-8-21-22-15/h4,8,13H,2-3,5-7,9-12H2,1H3,(H,19,20)(H,21,22)
• InChIKey: JMCIMTBYDGFTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.323741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3970363
• LogD (pH = 7.4): 0.16291147
• Log P: 0.958788
• Molar Refractivity: 97.9524 cm^3
• Polarizability: 36.64414 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.1
• LOG S: -3.09
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4