2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(1H-indazol-1-yl)propyl]acetamide

• ChemBase ID: 314567
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1ncc2c1cccc2)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C21H25N5O3/c27-20(22-7-3-9-26-18-5-2-1-4-17(18)13-24-26)12-19-21(28)23-8-10-25(19)14-16-6-11-29-15-16/h1-2,4-6,11,13,15,19H,3,7-10,12,14H2,(H,22,27)(H,23,28)
• InChIKey: QVMLPDKCOPBJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(1H-indazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(indazol-1-yl)propyl]acetamide
• Synonyms: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[3-(1H-indazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.656095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14183338
• LogD (pH = 7.4): 0.41547504
• Log P: 0.43018425
• Molar Refractivity: 119.3823 cm^3
• Polarizability: 42.724747 Å^3
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.21
• LOG S: -1.95
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 8