N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase ID: 354971
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: n1c(csc1CCNC(=O)CCCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(NCCc1scc(n1)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C17H19N5OS/c23-16(7-4-10-22-13-18-12-20-22)19-9-8-17-21-15(11-24-17)14-5-2-1-3-6-14/h1-3,5-6,11-13H,4,7-10H2,(H,19,23)
• InChIKey: FHKQAXMCWFFLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC Traditional name: N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)butanamide
• Synonyms: N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.276817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8612164
• LogD (pH = 7.4): 1.8614942
• Log P: 1.8614978
• Molar Refractivity: 105.005 cm^3
• Polarizability: 36.825356 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -2.84
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8