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

• ChemBase ID: 866265
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N4O2/c1-13-3-6-15(7-4-13)24-10-9-23(12-18(24)25)20(26)19-16-11-14(2)5-8-17(16)21-22-19/h3-4,6-7,14H,5,8-12H2,1-2H3,(H,21,22)
• InChIKey: CLQHFGCPQWYJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2196045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2267601
• LogD (pH = 7.4): 2.226795
• Log P: 2.2268603
• Molar Refractivity: 100.6517 cm^3
• Polarizability: 37.49994 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: 1.7
• LOG S: -3.22
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2