1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 715915
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)C(n1nccc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(n1cccn1)C)nc[nH]2
• InChI: InChI=1S/C19H26N6O2/c1-3-16(26)24-10-5-15-17(21-13-20-15)19(24)6-11-23(12-7-19)18(27)14(2)25-9-4-8-22-25/h4,8-9,13-14H,3,5-7,10-12H2,1-2H3,(H,20,21)
• InChIKey: FVJBQXLENUGPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyrazol-1-yl)propan-1-one
• Synonyms: 5-propionyl-1'-[2-(1H-pyrazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7653505
• LogD (pH = 7.4): -0.32278612
• Log P: -0.31069046
• Molar Refractivity: 111.8872 cm^3
• Polarizability: 38.47593 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.41
• LOG S: -2.25
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3