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

• ChemBase ID: 321398
• Molecular Formular: C15H20FN5O
• Molecular Mass: 305.3506032
• Monoisotopic Mass: 305.16518851
• SMILES: n1cnn(c1)CCCNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCCn1ncnc1)C
• InChI: InChI=1S/C15H20FN5O/c1-20(2)14(12-4-6-13(16)7-5-12)15(22)18-8-3-9-21-11-17-10-19-21/h4-7,10-11,14H,3,8-9H2,1-2H3,(H,18,22)
• InChIKey: TWNLITCVOSRVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7565507
• LogD (pH = 7.4): 0.61730766
• Log P: 0.7670386
• Molar Refractivity: 94.3978 cm^3
• Polarizability: 31.159042 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -1.85
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7