2-[1-(3-chloro-2-methylphenyl)-5-cyclobutyl-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 527052
• Molecular Formular: C15H17ClN4O
• Molecular Mass: 304.77468
• Monoisotopic Mass: 304.10908886
• SMILES: n1(c(nc(n1)CC(=O)N)C1CCC1)c1c(c(Cl)ccc1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CCC1)c1cccc(c1C)Cl
• InChI: InChI=1S/C15H17ClN4O/c1-9-11(16)6-3-7-12(9)20-15(10-4-2-5-10)18-14(19-20)8-13(17)21/h3,6-7,10H,2,4-5,8H2,1H3,(H2,17,21)
• InChIKey: JWWOOHIFCMEKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-chloro-2-methylphenyl)-5-cyclobutyl-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(3-chloro-2-methylphenyl)-5-cyclobutyl-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(3-chloro-2-methylphenyl)-5-cyclobutyl-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.202523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2846458
• LogD (pH = 7.4): 3.2847116
• Log P: 3.2847123
• Molar Refractivity: 82.6714 cm^3
• Polarizability: 31.611023 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -3.57
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4