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

• ChemBase ID: 628174
• Molecular Formular: C17H14N6O2S
• Molecular Mass: 366.39706
• Monoisotopic Mass: 366.08989472
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H14N6O2S/c24-17(14-9-13(21-22-14)11-3-5-18-6-4-11)19-10-16-20-15(23-25-16)8-12-2-1-7-26-12/h1-7,9H,8,10H2,(H,19,24)(H,21,22)
• InChIKey: AOGNWXUPMSFTCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(pyridin-4-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-pyridin-4-yl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.331076
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9123707
• LogD (pH = 7.4): 1.9163737
• Log P: 1.9214053
• Molar Refractivity: 96.9972 cm^3
• Polarizability: 36.619835 Å^3
• Polar Surface Area: 109.59 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: 0.1
• LOG S: -3.27
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6