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

• ChemBase ID: 523022
• Molecular Formular: C20H26FN5O3
• Molecular Mass: 403.4505432
• Monoisotopic Mass: 403.20196794
• SMILES: n1n(c(cc1CNC(=O)CC1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C20H26FN5O3/c1-13-8-15(24-25(13)2)11-23-19(27)10-18-20(28)22-6-7-26(18)12-14-4-5-16(29-3)9-17(14)21/h4-5,8-9,18H,6-7,10-12H2,1-3H3,(H,22,28)(H,23,27)
• InChIKey: ZAIYKTSTPLXRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.805238
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19123565
• LogD (pH = 7.4): 0.3965477
• Log P: 0.39991724
• Molar Refractivity: 117.5065 cm^3
• Polarizability: 40.446167 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.41
• LOG S: -2.17
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6