4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-(1H-indazol-5-yl)piperazin-2-one

• ChemBase ID: 477650
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: N1(C(=O)CN(C(=O)Cc2cc3c(OCO3)cc2)CC1)c1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccc2c(c1)cn[nH]2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N4O4/c25-19(8-13-1-4-17-18(7-13)28-12-27-17)23-5-6-24(20(26)11-23)15-2-3-16-14(9-15)10-21-22-16/h1-4,7,9-10H,5-6,8,11-12H2,(H,21,22)
• InChIKey: ABQDWQBVDHROEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-(1H-indazol-5-yl)piperazin-2-one
• IUPAC Traditional name: 4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-(1H-indazol-5-yl)piperazin-2-one
• Synonyms: 4-(1,3-benzodioxol-5-ylacetyl)-1-(1H-indazol-5-yl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.158715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8025035
• LogD (pH = 7.4): 0.80251765
• Log P: 0.8025253
• Molar Refractivity: 100.272 cm^3
• Polarizability: 39.429466 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -3.39
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 3