N-(4-{1-[2-(3-methylthiophen-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase ID: 565217
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n1nn(cc1c1ccc(NC(=O)C)cc1)CCc1c(ccs1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)CCc1sccc1C
• InChI: InChI=1S/C17H18N4OS/c1-12-8-10-23-17(12)7-9-21-11-16(19-20-21)14-3-5-15(6-4-14)18-13(2)22/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,22)
• InChIKey: FMCLORUDVWHDRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[2-(3-methylthiophen-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{1-[2-(3-methylthiophen-2-yl)ethyl]-1,2,3-triazol-4-yl}phenyl)acetamide
• Synonyms: N-(4-{1-[2-(3-methyl-2-thienyl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7304523
• LogD (pH = 7.4): 3.730453
• Log P: 3.7304533
• Molar Refractivity: 104.3547 cm^3
• Polarizability: 35.612072 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.03
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5