N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 462201
• Molecular Formular: C17H21N7O3
• Molecular Mass: 371.39374
• Monoisotopic Mass: 371.17058757
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C17H21N7O3/c25-17(19-11-13-10-16(27-21-13)15-2-1-9-26-15)14-12-24(22-20-14)8-7-23-5-3-18-4-6-23/h1-2,9-10,12,18H,3-8,11H2,(H,19,25)
• InChIKey: PHSAPFCPAXKSCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.447219
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3855495
• LogD (pH = 7.4): -2.062991
• Log P: -0.23892358
• Molar Refractivity: 108.633 cm^3
• Polarizability: 37.696323 Å^3
• Polar Surface Area: 114.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.67
• LOG S: -2.65
• Polar Surface Area: 114.25 Å^2
• Rotatable Bonds: 7