N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 671657
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C17H18N4O3/c1-21-13-6-3-2-5-12(13)16(19-21)17(22)18-10-11-9-15(24-20-11)14-7-4-8-23-14/h4,7-9H,2-3,5-6,10H2,1H3,(H,18,22)
• InChIKey: DWVIIPTXORREEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.019532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8755808
• LogD (pH = 7.4): 1.8755839
• Log P: 1.875584
• Molar Refractivity: 99.0152 cm^3
• Polarizability: 33.49892 Å^3
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -2.83
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 4