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

• ChemBase ID: 486292
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1nn(cc1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccn(n1)CC)nc[nH]2
• InChI: InChI=1S/C19H26N6O2/c1-3-16(26)25-10-6-14-17(21-13-20-14)19(25)7-11-23(12-8-19)18(27)15-5-9-24(4-2)22-15/h5,9,13H,3-4,6-8,10-12H2,1-2H3,(H,20,21)
• InChIKey: QAICHCIBLBIXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(1-ethyl-1H-pyrazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC Traditional name: 1-[1'-(1-ethylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 1'-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-5-propionyl-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): -0.411753
• LogD (pH = 7.4): 0.030708821
• Log P: 0.04280319
• Molar Refractivity: 112.9415 cm^3
• Polarizability: 38.197678 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: -1.04
• LOG S: -2.32
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3