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

• ChemBase ID: 724354
• Molecular Formular: C19H21ClN4O2
• Molecular Mass: 372.84864
• Monoisotopic Mass: 372.13530361
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CC(=O)N(c2c(Cl)cccc2)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCN(C(=O)C1)c1ccccc1Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-12-6-7-15-13(10-12)18(22-21-15)19(26)23-8-9-24(17(25)11-23)16-5-3-2-4-14(16)20/h2-5,12H,6-11H2,1H3,(H,21,22)
• InChIKey: QSRGVSZLRSUCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.219574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3173835
• LogD (pH = 7.4): 2.317418
• Log P: 2.3174837
• Molar Refractivity: 100.4153 cm^3
• Polarizability: 37.652428 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: 1.95
• LOG S: -3.58
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2