N-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)-5-methylthiophen-2-yl]-2,2-dimethylpropanamide

• ChemBase ID: 644793
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)c1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: Cc1sc(c(c1)c1[nH]nc(n1)Cc1ccccc1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C19H22N4OS/c1-12-10-14(17(25-12)21-18(24)19(2,3)4)16-20-15(22-23-16)11-13-8-6-5-7-9-13/h5-10H,11H2,1-4H3,(H,21,24)(H,20,22,23)
• InChIKey: JSFIBCROEXGXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)-5-methylthiophen-2-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[3-(5-benzyl-2H-1,2,4-triazol-3-yl)-5-methylthiophen-2-yl]-2,2-dimethylpropanamide
• Synonyms: N-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)-5-methyl-2-thienyl]-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.720766
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.5247865
• LogD (pH = 7.4): 5.5053744
• Log P: 5.5250707
• Molar Refractivity: 113.2548 cm^3
• Polarizability: 38.710815 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.55
• LOG S: -4.81
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5