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

• ChemBase ID: 549656
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1n(ncc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccnn1C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H26N6O2/c1-24-16(5-9-23-24)19(28)25-11-7-20(8-12-25)17-15(21-13-22-17)6-10-26(20)18(27)14-3-2-4-14/h5,9,13-14H,2-4,6-8,10-12H2,1H3,(H,21,22)
• InChIKey: DCKMZVZQTBYUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-(1-methyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-(2-methylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-[(1-methyl-1H-pyrazol-5-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): -0.71059394
• LogD (pH = 7.4): -0.2681194
• Log P: -0.25602493
• Molar Refractivity: 115.8157 cm^3
• Polarizability: 39.311337 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: -1.17
• LOG S: -2.3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 2