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

• ChemBase ID: 772384
• Molecular Formular: C18H15N5O2S
• Molecular Mass: 365.409
• Monoisotopic Mass: 365.09464575
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C18H15N5O2S/c24-18(14-10-20-22-17(14)12-5-2-1-3-6-12)19-11-16-21-15(23-25-16)9-13-7-4-8-26-13/h1-8,10H,9,11H2,(H,19,24)(H,20,22)
• InChIKey: JIYLVJKXVPFYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.904088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.279501
• LogD (pH = 7.4): 3.2781975
• Log P: 3.2795448
• Molar Refractivity: 99.2766 cm^3
• Polarizability: 37.4892 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.13
• LOG S: -3.68
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 6