N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 530087
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1n(cnn1)CC)Cc1cocc1
• Canonical SMILES: CCn1cnnc1CCNC(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C17H24N6O3/c1-2-22-12-20-21-15(22)3-5-18-16(24)9-14-17(25)19-6-7-23(14)10-13-4-8-26-11-13/h4,8,11-12,14H,2-3,5-7,9-10H2,1H3,(H,18,24)(H,19,25)
• InChIKey: WZMKVJQPGSPAJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.31325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9141874
• LogD (pH = 7.4): -1.3567393
• Log P: -1.3420197
• Molar Refractivity: 96.6521 cm^3
• Polarizability: 36.188107 Å^3
• Polar Surface Area: 105.29 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: -1.51
• LOG S: -1.85
• Polar Surface Area: 105.29 Å^2
• Rotatable Bonds: 8