4-(2,1,3-benzoxadiazole-5-carbonyl)-1-(1H-indazol-5-yl)piperazin-2-one

• ChemBase ID: 314374
• Molecular Formular: C18H14N6O3
• Molecular Mass: 362.34216
• Monoisotopic Mass: 362.11273834
• SMILES: N1(C(=O)CN(C(=O)c2cc3c(non3)cc2)CC1)c1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)non2)N1CCN(C(=O)C1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C18H14N6O3/c25-17-10-23(18(26)11-1-3-15-16(8-11)22-27-21-15)5-6-24(17)13-2-4-14-12(7-13)9-19-20-14/h1-4,7-9H,5-6,10H2,(H,19,20)
• InChIKey: VUMYDYUUHSJSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzoxadiazole-5-carbonyl)-1-(1H-indazol-5-yl)piperazin-2-one
• IUPAC Traditional name: 4-(2,1,3-benzoxadiazole-5-carbonyl)-1-(1H-indazol-5-yl)piperazin-2-one
• Synonyms: 4-(2,1,3-benzoxadiazol-5-ylcarbonyl)-1-(1H-indazol-5-yl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.15582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.54912734
• LogD (pH = 7.4): 0.5491414
• Log P: 0.54914916
• Molar Refractivity: 96.5305 cm^3
• Polarizability: 37.55218 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.23
• LOG S: -4.45
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 2