5-cyclobutanecarbonyl-1'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 560752
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1c([nH]nc1C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1c(C)n[nH]c1C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H30N6O/c1-14-17(15(2)25-24-14)12-26-10-7-21(8-11-26)19-18(22-13-23-19)6-9-27(21)20(28)16-4-3-5-16/h13,16H,3-12H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: ZJOLYXMQQJZVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.127383
• LogD (pH = 7.4): -0.14451934
• Log P: 0.67463374
• Molar Refractivity: 110.1343 cm^3
• Polarizability: 41.555443 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.81
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3