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

• ChemBase ID: 559706
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc(nn1CC)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-4-17(27)25-9-6-15-18(22-13-21-15)20(25)7-10-24(11-8-20)19(28)16-12-14(3)23-26(16)5-2/h12-13H,4-11H2,1-3H3,(H,21,22)
• InChIKey: OQHSUGZWSPBHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC Traditional name: 1-[1'-(2-ethyl-5-methylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 1'-[(1-ethyl-3-methyl-1H-pyrazol-5-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): -0.7463434
• LogD (pH = 7.4): -0.30377162
• Log P: -0.29167584
• Molar Refractivity: 117.7825 cm^3
• Polarizability: 39.951366 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: -0.58
• LOG S: -2.82
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3