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

• ChemBase ID: 697483
• Molecular Formular: C19H26FN5O
• Molecular Mass: 359.4410432
• Monoisotopic Mass: 359.2121387
• SMILES: n1(c(nnc1)CNC(=O)C(c1c(F)cccc1)N(C)C)C1CCCCC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1nncn1C1CCCCC1)C
• InChI: InChI=1S/C19H26FN5O/c1-24(2)18(15-10-6-7-11-16(15)20)19(26)21-12-17-23-22-13-25(17)14-8-4-3-5-9-14/h6-7,10-11,13-14,18H,3-5,8-9,12H2,1-2H3,(H,21,26)
• InChIKey: XUQGZCBMWPQFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0962306
• LogD (pH = 7.4): 1.8768158
• Log P: 1.9056821
• Molar Refractivity: 100.3874 cm^3
• Polarizability: 37.706818 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -4.23
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6