1-(4-methoxyphenyl)-3-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-2-one

• ChemBase ID: 583793
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)c2ccc(cc2)OC)C)n[nH]c2c1CCCC2
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H24N4O3/c1-13-19(25)24(14-7-9-15(27-2)10-8-14)12-11-23(13)20(26)18-16-5-3-4-6-17(16)21-22-18/h7-10,13H,3-6,11-12H2,1-2H3,(H,21,22)
• InChIKey: UVUDRQDWPPAQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-3-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-2-one
• Synonyms: 1-(4-methoxyphenyl)-3-methyl-4-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8789215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1935358
• LogD (pH = 7.4): 2.1935396
• Log P: 2.1935396
• Molar Refractivity: 102.2248 cm^3
• Polarizability: 38.275658 Å^3
• Polar Surface Area: 78.53 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: 1.05
• LOG S: -2.78
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3