1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 682826
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(Cn1nccc1)C)CC2
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N6O2/c1-15(13-26-9-2-8-24-26)19(28)25-11-6-21(7-12-25)18-17(22-14-23-18)5-10-27(21)20(29)16-3-4-16/h2,8-9,14-16H,3-7,10-13H2,1H3,(H,22,23)
• InChIKey: HAKXCVHSPNGBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methyl-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 5-(cyclopropylcarbonyl)-1'-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-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): -0.47488314
• LogD (pH = 7.4): -0.03229126
• Log P: -0.0201953
• Molar Refractivity: 119.4395 cm^3
• Polarizability: 41.427 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -2.45
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4