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

• ChemBase ID: 692228
• Molecular Formular: C19H16N4O4
• Molecular Mass: 364.35474
• Monoisotopic Mass: 364.11715501
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C19H16N4O4/c1-25-14-5-2-4-12(8-14)15-10-16(22-21-15)19(24)20-11-13-9-18(27-23-13)17-6-3-7-26-17/h2-10H,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: RKSYMTLLOPORIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.354807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9450388
• LogD (pH = 7.4): 1.9404402
• Log P: 1.9451152
• Molar Refractivity: 97.7624 cm^3
• Polarizability: 38.69301 Å^3
• Polar Surface Area: 106.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.27
• LOG S: -2.94
• Polar Surface Area: 106.18 Å^2
• Rotatable Bonds: 6