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

• ChemBase ID: 673492
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H23N5O2/c1-2-5-14-13(12-20-23-14)17(25)24-10-8-19(9-11-24)18(26)21-15-6-3-4-7-16(15)22-19/h3-4,6-7,12,22H,2,5,8-11H2,1H3,(H,20,23)(H,21,26)
• InChIKey: QKFKKLHQHCZTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.45894
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3015451
• LogD (pH = 7.4): 1.3017039
• Log P: 1.3017441
• Molar Refractivity: 102.4951 cm^3
• Polarizability: 36.964756 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.46
• LOG S: -3.02
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3