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

• ChemBase ID: 327141
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: c1(C(=O)N2CCC3(N(C(=O)C4CCC4)CCc4c3nc[nH]4)CC2)c(nn(c1)C)C
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cn(nc1C)C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H28N6O2/c1-14-16(12-25(2)24-14)20(29)26-10-7-21(8-11-26)18-17(22-13-23-18)6-9-27(21)19(28)15-4-3-5-15/h12-13,15H,3-11H2,1-2H3,(H,22,23)
• InChIKey: BVUQKVWRRYYXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49935442
• LogD (pH = 7.4): -0.056751978
• Log P: -0.04465588
• Molar Refractivity: 120.5297 cm^3
• Polarizability: 41.06591 Å^3
• Polar Surface Area: 87.12 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: -0.09
• LOG S: -3.32
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 2