3-(5-methylfuran-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 850574
• Molecular Formular: C18H16N6O3
• Molecular Mass: 364.35804
• Monoisotopic Mass: 364.1283884
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H16N6O3/c1-11-4-5-15(26-11)13-9-14(23-22-13)18(25)20-8-6-16-21-17(24-27-16)12-3-2-7-19-10-12/h2-5,7,9-10H,6,8H2,1H3,(H,20,25)(H,22,23)
• InChIKey: NKQXDWVQYMJXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-furyl)-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.696134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4443755
• LogD (pH = 7.4): 1.4295512
• Log P: 1.4504315
• Molar Refractivity: 108.4121 cm^3
• Polarizability: 37.360977 Å^3
• Polar Surface Area: 122.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.4
• LOG S: -3.05
• Polar Surface Area: 122.73 Å^2
• Rotatable Bonds: 6