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

• ChemBase ID: 322519
• Molecular Formular: C15H20FN5O
• Molecular Mass: 305.3506032
• Monoisotopic Mass: 305.16518851
• SMILES: n1nccn1CCCNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCCCn1nncc1)C
• InChI: InChI=1S/C15H20FN5O/c1-20(2)14(12-6-3-4-7-13(12)16)15(22)17-8-5-10-21-11-9-18-19-21/h3-4,6-7,9,11,14H,5,8,10H2,1-2H3,(H,17,22)
• InChIKey: VGUTYIOQGLRHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.08167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26286215
• LogD (pH = 7.4): 1.0437956
• Log P: 1.0726824
• Molar Refractivity: 93.5807 cm^3
• Polarizability: 31.163439 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: 0.97
• LOG S: -2.25
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7