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

• ChemBase ID: 330262
• Molecular Formular: C20H24N6O2S
• Molecular Mass: 412.50856
• Monoisotopic Mass: 412.16814504
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCCC1c1nc2c(s1)cccc2)CC
• InChI: InChI=1S/C20H24N6O2S/c1-3-24(4-2)18(27)13-25-12-15(22-23-25)20(28)26-11-7-9-16(26)19-21-14-8-5-6-10-17(14)29-19/h5-6,8,10,12,16H,3-4,7,9,11,13H2,1-2H3
• InChIKey: RNCQCZILTAGYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0916574
• LogD (pH = 7.4): 2.0917003
• Log P: 2.0917008
• Molar Refractivity: 121.3122 cm^3
• Polarizability: 42.91063 Å^3
• Polar Surface Area: 84.22 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: 1.88
• LOG S: -3.61
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4