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

• ChemBase ID: 357469
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1n[nH]cc1)CC2
• Canonical SMILES: O=C(c1cc[nH]n1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C19H24N6O2/c26-17(13-2-1-3-13)25-9-5-14-16(21-12-20-14)19(25)6-10-24(11-7-19)18(27)15-4-8-22-23-15/h4,8,12-13H,1-3,5-7,9-11H2,(H,20,21)(H,22,23)
• InChIKey: LRMQGNSHLKVNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.317958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36841425
• LogD (pH = 7.4): 0.07353833
• Log P: 0.08614821
• Molar Refractivity: 100.3502 cm^3
• Polarizability: 37.558884 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.02
• LOG S: -2.33
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 2