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

• ChemBase ID: 466120
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: c1(C(=O)NCc2cc(on2)c2occc2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C14H14N4O3/c1-2-11-10(8-16-17-11)14(19)15-7-9-6-13(21-18-9)12-4-3-5-20-12/h3-6,8H,2,7H2,1H3,(H,15,19)(H,16,17)
• InChIKey: MUIVURFVSFEGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.63572
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98145294
• LogD (pH = 7.4): 0.98136336
• Log P: 0.9816157
• Molar Refractivity: 75.8759 cm^3
• Polarizability: 28.864174 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -2.6
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 5