N-{2-chloro-4-[2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetamido]phenyl}-2,2-dimethylpropanamide

• ChemBase ID: 675345
• Molecular Formular: C17H21ClN6O3
• Molecular Mass: 392.84004
• Monoisotopic Mass: 392.13636624
• SMILES: n1c(NC(=O)C)[nH]nc1CC(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)Cl
• Canonical SMILES: O=C(Cc1n[nH]c(n1)NC(=O)C)Nc1ccc(c(c1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H21ClN6O3/c1-9(25)19-16-22-13(23-24-16)8-14(26)20-10-5-6-12(11(18)7-10)21-15(27)17(2,3)4/h5-7H,8H2,1-4H3,(H,20,26)(H,21,27)(H2,19,22,23,24,25)
• InChIKey: UGEOKRHETFYTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-chloro-4-[2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetamido]phenyl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-chloro-4-[2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetamido]phenyl}-2,2-dimethylpropanamide
• Synonyms: N-[4-({[5-(acetylamino)-1H-1,2,4-triazol-3-yl]acetyl}amino)-2-chlorophenyl]-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.7962317
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.1391594
• LogD (pH = 7.4): 2.5061078
• Log P: 3.1599615
• Molar Refractivity: 105.8718 cm^3
• Polarizability: 38.021492 Å^3
• Polar Surface Area: 128.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.67
• LOG S: -2.64
• Polar Surface Area: 128.87 Å^2
• Rotatable Bonds: 6