1-(2-methoxyphenyl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 759022
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: n1(ncc(c1)C(=O)NCc1nc(on1)C1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H19N5O4/c1-25-14-6-3-2-5-13(14)23-11-12(9-20-23)17(24)19-10-16-21-18(27-22-16)15-7-4-8-26-15/h2-3,5-6,9,11,15H,4,7-8,10H2,1H3,(H,19,24)
• InChIKey: QGBQLIRJXNCIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-(2-methoxyphenyl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrazole-4-carboxamide
• Synonyms: 1-(2-methoxyphenyl)-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.884723
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3295516
• LogD (pH = 7.4): 1.3295554
• Log P: 1.3295568
• Molar Refractivity: 97.7778 cm^3
• Polarizability: 36.70659 Å^3
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.9
• LOG S: -2.66
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 6