1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 862511
• Molecular Formular: C22H36N6
• Molecular Mass: 384.56144
• Monoisotopic Mass: 384.30014518
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1n[nH]c(c1)C(C)(C)C)nc[nH]2)C
• InChI: InChI=1S/C22H36N6/c1-16(2)13-28-9-6-18-20(24-15-23-18)22(28)7-10-27(11-8-22)14-17-12-19(26-25-17)21(3,4)5/h12,15-16H,6-11,13-14H2,1-5H3,(H,23,24)(H,25,26)
• InChIKey: FNSASMASLWKVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.910196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5766823
• LogD (pH = 7.4): 1.9952881
• Log P: 2.6832755
• Molar Refractivity: 115.8871 cm^3
• Polarizability: 44.446568 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -3.27
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5