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

• ChemBase ID: 398766
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)15-11-16(23-22-15)17(25)24-9-7-19(8-10-24)18(26)20-13-5-3-4-6-14(13)21-19/h3-6,11-12,21H,7-10H2,1-2H3,(H,20,26)(H,22,23)
• InChIKey: YBEICVWJOAOBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.722492
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3199873
• LogD (pH = 7.4): 1.3181496
• Log P: 1.3201628
• Molar Refractivity: 102.3461 cm^3
• Polarizability: 36.965843 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.66
• LOG S: -2.34
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 2