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

• ChemBase ID: 519881
• Molecular Formular: C20H25N7O2S
• Molecular Mass: 427.5232
• Monoisotopic Mass: 427.17904408
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2nnn(c2)CC(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2)CC
• InChI: InChI=1S/C20H25N7O2S/c1-3-24(4-2)18(28)14-27-13-16(22-23-27)19(29)25-9-11-26(12-10-25)20-21-15-7-5-6-8-17(15)30-20/h5-8,13H,3-4,9-12,14H2,1-2H3
• InChIKey: QUOYZAWEZOKPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0983443
• LogD (pH = 7.4): 2.0987916
• Log P: 2.0987973
• Molar Refractivity: 126.1082 cm^3
• Polarizability: 44.05 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.99
• LOG S: -3.73
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4