2-(dimethylamino)-2-(2-fluorophenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase ID: 330899
• Molecular Formular: C14H18FN5O
• Molecular Mass: 291.3240232
• Monoisotopic Mass: 291.14953844
• SMILES: n1c(n[nH]c1C)CNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C14H18FN5O/c1-9-17-12(19-18-9)8-16-14(21)13(20(2)3)10-6-4-5-7-11(10)15/h4-7,13H,8H2,1-3H3,(H,16,21)(H,17,18,19)
• InChIKey: ROHGRBSLTPDEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• Synonyms: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.044695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45331946
• LogD (pH = 7.4): 1.22498
• Log P: 1.2633129
• Molar Refractivity: 78.7914 cm^3
• Polarizability: 29.24917 Å^3
• Polar Surface Area: 73.91 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.09
• Polar Surface Area: 73.91 Å^2