2-{4-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}-N,N-diethylacetamide

• ChemBase ID: 320301
• Molecular Formular: C18H24ClN7O2
• Molecular Mass: 405.88186
• Monoisotopic Mass: 405.16800072
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCN(CC1)c1ccc(cn1)Cl)CC
• InChI: InChI=1S/C18H24ClN7O2/c1-3-23(4-2)17(27)13-26-12-15(21-22-26)18(28)25-9-7-24(8-10-25)16-6-5-14(19)11-20-16/h5-6,11-12H,3-4,7-10,13H2,1-2H3
• InChIKey: MZACCCXDXVUMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}-N,N-diethylacetamide
• IUPAC Traditional name: 2-{4-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1,2,3-triazol-1-yl}-N,N-diethylacetamide
• Synonyms: 2-(4-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]carbonyl}-1H-1,2,3-triazol-1-yl)-N,N-diethylacetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 118.5256 cm^3
• Polarizability: 39.815243 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2229396
• LogD (pH = 7.4): 1.2547293
• Log P: 1.255151

供应商提供(Chembridge)

• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 0.31
• LOG S: -3.54