2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase ID: 742363
• Molecular Formular: C22H25N5O4
• Molecular Mass: 423.465
• Monoisotopic Mass: 423.19065431
• SMILES: n1(ncc(c1)CNC(=O)CC1N(Cc2cocc2)CCNC1=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccoc1
• InChI: InChI=1S/C22H25N5O4/c1-30-20-5-3-2-4-18(20)27-14-17(12-25-27)11-24-21(28)10-19-22(29)23-7-8-26(19)13-16-6-9-31-15-16/h2-6,9,12,14-15,19H,7-8,10-11,13H2,1H3,(H,23,29)(H,24,28)
• InChIKey: RXODMQGIUZRFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}acetamide
• Synonyms: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.45729
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23077518
• LogD (pH = 7.4): 0.7609271
• Log P: 0.77438605
• Molar Refractivity: 114.6343 cm^3
• Polarizability: 44.346073 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.3
• LOG S: -2.07
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 7