4-(1-benzofuran-2-ylmethyl)-1-(1H-indazol-5-yl)piperazin-2-one

• ChemBase ID: 606578
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: N1(C(=O)CN(Cc2oc3c(c2)cccc3)CC1)c1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C1CN(CCN1c1ccc2c(c1)cn[nH]2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H18N4O2/c25-20-13-23(12-17-10-14-3-1-2-4-19(14)26-17)7-8-24(20)16-5-6-18-15(9-16)11-21-22-18/h1-6,9-11H,7-8,12-13H2,(H,21,22)
• InChIKey: WXSBFGDZNDNJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-ylmethyl)-1-(1H-indazol-5-yl)piperazin-2-one
• IUPAC Traditional name: 4-(1-benzofuran-2-ylmethyl)-1-(1H-indazol-5-yl)piperazin-2-one
• Synonyms: 4-(1-benzofuran-2-ylmethyl)-1-(1H-indazol-5-yl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.159298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2324836
• LogD (pH = 7.4): 1.9008684
• Log P: 1.9216553
• Molar Refractivity: 98.8432 cm^3
• Polarizability: 39.835854 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -5.12
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3