2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase ID: 687285
• Molecular Formular: C19H23ClFN5O2
• Molecular Mass: 407.8696232
• Monoisotopic Mass: 407.1524309
• SMILES: n1n(c(cc1CNC(=O)CC1N(Cc2c(Cl)cccc2F)CCNC1=O)C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCc1cc(n(n1)C)C
• InChI: InChI=1S/C19H23ClFN5O2/c1-12-8-13(24-25(12)2)10-23-18(27)9-17-19(28)22-6-7-26(17)11-14-15(20)4-3-5-16(14)21/h3-5,8,17H,6-7,9-11H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: ALEYSIXQEAPUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1,5-dimethylpyrazol-3-yl)methyl]acetamide
• Synonyms: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.375174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0816805
• LogD (pH = 7.4): 1.1605183
• Log P: 1.1616331
• Molar Refractivity: 115.8481 cm^3
• Polarizability: 39.830017 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.06
• LOG S: -2.66
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6