4-(1H-indazole-3-carbonyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase ID: 697648
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(=O)N(c2c(C)cccc2)CC1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N4O2/c1-13-6-2-5-9-16(13)23-11-10-22(12-17(23)24)19(25)18-14-7-3-4-8-15(14)20-21-18/h2-9H,10-12H2,1H3,(H,20,21)
• InChIKey: SPKBJEABKAWTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indazole-3-carbonyl)-1-(2-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(1H-indazole-3-carbonyl)-1-(2-methylphenyl)piperazin-2-one
• Synonyms: 4-(1H-indazol-3-ylcarbonyl)-1-(2-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.186975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0983891
• LogD (pH = 7.4): 2.0977068
• Log P: 2.0983982
• Molar Refractivity: 95.1229 cm^3
• Polarizability: 36.67641 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.02
• LOG S: -2.51
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2