1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 764886
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H20N6O2/c28-19(18-13-17(25-26-18)14-5-9-22-10-6-14)27-11-7-21(8-12-27)20(29)23-15-3-1-2-4-16(15)24-21/h1-6,9-10,13,24H,7-8,11-12H2,(H,23,29)(H,25,26)
• InChIKey: XPASIWRLAKIZIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-{[3-(4-pyridinyl)-1H-pyrazol-5-yl]carbonyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.309955
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7517056
• LogD (pH = 7.4): 0.7553797
• Log P: 0.76067376
• Molar Refractivity: 111.1605 cm^3
• Polarizability: 41.552715 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.16
• LOG S: -3.21
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 2