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

• ChemBase ID: 606058
• Molecular Formular: C15H20FN5O
• Molecular Mass: 305.3506032
• Monoisotopic Mass: 305.16518851
• SMILES: n1nc([nH]c1CCNC(=O)C(c1ccc(cc1)F)N(C)C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCc1nnc([nH]1)C)C
• InChI: InChI=1S/C15H20FN5O/c1-10-18-13(20-19-10)8-9-17-15(22)14(21(2)3)11-4-6-12(16)7-5-11/h4-7,14H,8-9H2,1-3H3,(H,17,22)(H,18,19,20)
• InChIKey: OJNYNXNKIMZPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.665891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2817744
• LogD (pH = 7.4): 0.08596996
• Log P: 0.24281292
• Molar Refractivity: 83.6166 cm^3
• Polarizability: 31.092474 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -2.0
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6