N-(1,3-thiazol-2-yl)-3-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]formamido}propanamide

• ChemBase ID: 634547
• Molecular Formular: C14H13N7O2S
• Molecular Mass: 343.36372
• Monoisotopic Mass: 343.08514369
• SMILES: n1(c2ncc(C(=O)NCCC(=O)Nc3nccs3)cc2)cnnc1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C14H13N7O2S/c22-12(20-14-16-5-6-24-14)3-4-15-13(23)10-1-2-11(17-7-10)21-8-18-19-9-21/h1-2,5-9H,3-4H2,(H,15,23)(H,16,20,22)
• InChIKey: IOBSTBQWFHOHSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-thiazol-2-yl)-3-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]formamido}propanamide
• IUPAC Traditional name: N-(1,3-thiazol-2-yl)-3-{[6-(1,2,4-triazol-4-yl)pyridin-3-yl]formamido}propanamide
• Synonyms: N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768739
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.28102043
• LogD (pH = 7.4): -0.28078094
• Log P: -0.28059918
• Molar Refractivity: 100.0973 cm^3
• Polarizability: 32.062286 Å^3
• Polar Surface Area: 114.69 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: -0.04
• LOG S: -2.98
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 6