8-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 621548
• Molecular Formular: C19H22FN5O2
• Molecular Mass: 371.4086832
• Monoisotopic Mass: 371.17575319
• SMILES: n1(nc(cc1C)C)c1c(CN2CC3N(C(=O)CNC3=O)CC2)cc(cc1)F
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H22FN5O2/c1-12-7-13(2)25(22-12)16-4-3-15(20)8-14(16)10-23-5-6-24-17(11-23)19(27)21-9-18(24)26/h3-4,7-8,17H,5-6,9-11H2,1-2H3,(H,21,27)
• InChIKey: NJMKMXJKQKLVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.477409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6766058
• LogD (pH = 7.4): 0.3052383
• Log P: 0.3561105
• Molar Refractivity: 99.231 cm^3
• Polarizability: 37.8384 Å^3
• Polar Surface Area: 70.47 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: 1.99
• LOG S: -3.61
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3