5-cyclopropanecarbonyl-1'-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 585934
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cnn3c1cccc3)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H24N6O2/c29-20(15-4-5-15)27-10-6-17-19(24-14-23-17)22(27)7-11-26(12-8-22)21(30)16-13-25-28-9-2-1-3-18(16)28/h1-3,9,13-15H,4-8,10-12H2,(H,23,24)
• InChIKey: XNUCKOSPNZVBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-{pyrazolo[1,5-a]pyridine-3-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-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): 0.026918303
• LogD (pH = 7.4): 0.469388
• Log P: 0.48148242
• Molar Refractivity: 122.3537 cm^3
• Polarizability: 42.489616 Å^3
• Polar Surface Area: 86.6 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: -0.02
• LOG S: -3.44
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 2