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

• ChemBase ID: 624242
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: n1c(scc1CC(=O)NCC(n1ncnc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCC(n1cncn1)C
• InChI: InChI=1S/C16H17N5OS/c1-12(21-11-17-10-19-21)8-18-15(22)7-14-9-23-16(20-14)13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3,(H,18,22)
• InChIKey: MIIBTLHDBXMTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.039789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0564039
• LogD (pH = 7.4): 2.0567725
• Log P: 2.0567772
• Molar Refractivity: 110.6078 cm^3
• Polarizability: 34.320744 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -2.83
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6