N-{[1-(2,5-dichlorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase ID: 651479
• Molecular Formular: C15H18Cl2N4O
• Molecular Mass: 341.23562
• Monoisotopic Mass: 340.08576658
• SMILES: n1(c(nc(n1)CC(C)C)CNC(=O)C)c1cc(ccc1Cl)Cl
• Canonical SMILES: CC(Cc1nn(c(n1)CNC(=O)C)c1cc(Cl)ccc1Cl)C
• InChI: InChI=1S/C15H18Cl2N4O/c1-9(2)6-14-19-15(8-18-10(3)22)21(20-14)13-7-11(16)4-5-12(13)17/h4-5,7,9H,6,8H2,1-3H3,(H,18,22)
• InChIKey: HSCLTBOLKPILEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,5-dichlorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC Traditional name: N-{[2-(2,5-dichlorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}acetamide
• Synonyms: N-{[1-(2,5-dichlorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.19846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5180924
• LogD (pH = 7.4): 3.5180986
• Log P: 3.518105
• Molar Refractivity: 88.8485 cm^3
• Polarizability: 34.322643 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: 3.68
• LOG S: -4.83
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5