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

• ChemBase ID: 723683
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1[nH]nc(c1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)CC)nc[nH]2
• InChI: InChI=1S/C19H26N6O2/c1-3-13-11-15(23-22-13)18(27)24-9-6-19(7-10-24)17-14(20-12-21-17)5-8-25(19)16(26)4-2/h11-12H,3-10H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: ASUMCZNQFGFXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(3-ethyl-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'-(5-ethyl-2H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 1'-[(3-ethyl-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: 9.783775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.52632976
• LogD (pH = 7.4): -0.085462674
• Log P: -0.07162402
• Molar Refractivity: 102.4448 cm^3
• Polarizability: 38.19558 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.43
• LOG S: -2.84
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 3