2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide

• ChemBase ID: 507346
• Molecular Formular: C18H21F2N5O2
• Molecular Mass: 377.3884464
• Monoisotopic Mass: 377.16633138
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(Cc1[nH]ncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccn[nH]1)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H21F2N5O2/c1-24(11-13-4-5-22-23-13)17(26)9-16-18(27)21-6-7-25(16)10-12-2-3-14(19)15(20)8-12/h2-5,8,16H,6-7,9-11H2,1H3,(H,21,27)(H,22,23)
• InChIKey: HIFYORGZIUCRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2H-pyrazol-3-ylmethyl)acetamide
• Synonyms: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.493206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22787163
• LogD (pH = 7.4): 0.43582493
• Log P: 0.43925837
• Molar Refractivity: 96.1904 cm^3
• Polarizability: 35.96867 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -1.21
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6