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

• ChemBase ID: 788483
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1c(n3nccc3)cccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccccc1n1cccn1)nc[nH]2
• InChI: InChI=1S/C21H24N6O/c1-25-12-7-17-19(23-15-22-17)21(25)8-13-26(14-9-21)20(28)16-5-2-3-6-18(16)27-11-4-10-24-27/h2-6,10-11,15H,7-9,12-14H2,1H3,(H,22,23)
• InChIKey: WJEULXQIIMFDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70102876
• LogD (pH = 7.4): 0.6939263
• Log P: 1.0306731
• Molar Refractivity: 109.1251 cm^3
• Polarizability: 41.369778 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.73
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 2