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

• ChemBase ID: 734861
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)n[nH]c2c1CCCC2
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H19FN4O2/c19-12-5-3-4-11(10-12)16-17(24)20-8-9-23(16)18(25)15-13-6-1-2-7-14(13)21-22-15/h3-5,10,16H,1-2,6-9H2,(H,20,24)(H,21,22)
• InChIKey: VUTLZPRUBQQAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.007122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9799398
• LogD (pH = 7.4): 1.9799426
• Log P: 1.9799436
• Molar Refractivity: 91.1677 cm^3
• Polarizability: 33.632706 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.21
• LOG S: -2.83
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2