N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methylacetamide

• ChemBase ID: 384065
• Molecular Formular: C24H29N5O3
• Molecular Mass: 435.51876
• Monoisotopic Mass: 435.22703981
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)CC2N(Cc3cocc3)CCNC2=O)C)ccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C)Cc1cocc1
• InChI: InChI=1S/C24H29N5O3/c1-17-11-18(2)29(26-17)21-6-4-5-19(12-21)14-27(3)23(30)13-22-24(31)25-8-9-28(22)15-20-7-10-32-16-20/h4-7,10-12,16,22H,8-9,13-15H2,1-3H3,(H,25,31)
• InChIKey: NGPWCNMTJSKWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• IUPAC Traditional name: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.758677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8756999
• LogD (pH = 7.4): 1.4701542
• Log P: 1.4866649
• Molar Refractivity: 122.809 cm^3
• Polarizability: 47.17189 Å^3
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.77
• LOG S: -2.22
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 7