2-{4-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}-N,N-diethylacetamide

• ChemBase ID: 513832
• Molecular Formular: C19H24ClN5O2
• Molecular Mass: 389.87916
• Monoisotopic Mass: 389.16185271
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CC(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCC(C1)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C19H24ClN5O2/c1-3-23(4-2)18(26)13-25-12-17(21-22-25)19(27)24-9-8-15(11-24)14-6-5-7-16(20)10-14/h5-7,10,12,15H,3-4,8-9,11,13H2,1-2H3
• InChIKey: MYFIAYKUUVFMHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0447004
• LogD (pH = 7.4): 2.0447004
• Log P: 2.0447004
• Molar Refractivity: 115.928 cm^3
• Polarizability: 39.507572 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: 2.03
• LOG S: -4.15
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4