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

• ChemBase ID: 781610
• Molecular Formular: C18H16N6O2S
• Molecular Mass: 380.42364
• Monoisotopic Mass: 380.10554478
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(c1cc(nn1C)c1cccs1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H16N6O2S/c1-24-14(11-13(22-24)15-6-4-10-27-15)18(25)20-9-7-16-21-17(23-26-16)12-5-2-3-8-19-12/h2-6,8,10-11H,7,9H2,1H3,(H,20,25)
• InChIKey: LDVIPDJKGQJXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 39.150993 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.626303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.300638
• LogD (pH = 7.4): 2.300641
• Log P: 2.3006413
• Molar Refractivity: 122.6054 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 1.86
• LOG S: -3.56