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

• ChemBase ID: 569832
• Molecular Formular: C16H13N7O2S
• Molecular Mass: 367.38512
• Monoisotopic Mass: 367.08514369
• SMILES: n1(c2cc(C(=O)NCc3nc(no3)Cc3sccc3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C16H13N7O2S/c24-16(11-3-4-17-14(6-11)23-9-19-20-10-23)18-8-15-21-13(22-25-15)7-12-2-1-5-26-12/h1-6,9-10H,7-8H2,(H,18,24)
• InChIKey: ZMKAWLYKFLKREG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.058792
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9104472
• LogD (pH = 7.4): 0.9107713
• Log P: 0.91077554
• Molar Refractivity: 107.1462 cm^3
• Polarizability: 34.500504 Å^3
• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.15
• LOG S: -3.06
• Polar Surface Area: 111.62 Å^2
• Rotatable Bonds: 6