5-ethyl-1'-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 427855
• Molecular Formular: C23H30N6
• Molecular Mass: 390.5245
• Monoisotopic Mass: 390.25319499
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1c(Cn3nccc3)cccc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1ccccc1Cn1cccn1)nc[nH]2
• InChI: InChI=1S/C23H30N6/c1-2-28-13-8-21-22(25-18-24-21)23(28)9-14-27(15-10-23)16-19-6-3-4-7-20(19)17-29-12-5-11-26-29/h3-7,11-12,18H,2,8-10,13-17H2,1H3,(H,24,25)
• InChIKey: QHPQJEKVZCLXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1'-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-ethyl-1'-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-ethyl-1'-[2-(1H-pyrazol-1-ylmethyl)benzyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7320125
• LogD (pH = 7.4): 1.013356
• Log P: 2.0974002
• Molar Refractivity: 128.6989 cm^3
• Polarizability: 44.83552 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.52
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5