N,N-diethyl-2-{4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase ID: 453467
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCCC1c1ccc(cc1)F)CC
• InChI: InChI=1S/C19H24FN5O2/c1-3-23(4-2)18(26)13-24-12-16(21-22-24)19(27)25-11-5-6-17(25)14-7-9-15(20)10-8-14/h7-10,12,17H,3-6,11,13H2,1-2H3
• InChIKey: YKENRTBBMYOPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-{4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC Traditional name: N,N-diethyl-2-{4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}acetamide
• Synonyms: N,N-diethyl-2-(4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.868821
• LogD (pH = 7.4): 1.8688211
• Log P: 1.8688211
• Molar Refractivity: 111.0558 cm^3
• Polarizability: 37.3192 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.08
• LOG S: -3.56
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4