4-(2,5-dimethylfuran-3-carbonyl)-1-(1H-indazol-6-yl)piperazin-2-one

• ChemBase ID: 663069
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(C(=O)N2CC(=O)N(c3cc4[nH]ncc4cc3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCN(C(=O)C1)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C18H18N4O3/c1-11-7-15(12(2)25-11)18(24)21-5-6-22(17(23)10-21)14-4-3-13-9-19-20-16(13)8-14/h3-4,7-9H,5-6,10H2,1-2H3,(H,19,20)
• InChIKey: MBTWHYFYHLEBJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylfuran-3-carbonyl)-1-(1H-indazol-6-yl)piperazin-2-one
• IUPAC Traditional name: 4-(2,5-dimethylfuran-3-carbonyl)-1-(1H-indazol-6-yl)piperazin-2-one
• Synonyms: 4-(2,5-dimethyl-3-furoyl)-1-(1H-indazol-6-yl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.854833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7384734
• LogD (pH = 7.4): 0.7384795
• Log P: 0.73849463
• Molar Refractivity: 93.2665 cm^3
• Polarizability: 35.3098 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -2.93
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 2