1-ethyl-4-[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase ID: 489594
• Molecular Formular: C17H15N5OS
• Molecular Mass: 337.3989
• Monoisotopic Mass: 337.09973113
• SMILES: c1(n(ncn1)c1cc2sc(nc2cc1)C)c1cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)c1ncnn1c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C17H15N5OS/c1-3-21-7-6-12(8-16(21)23)17-18-10-19-22(17)13-4-5-14-15(9-13)24-11(2)20-14/h4-10H,3H2,1-2H3
• InChIKey: AGDFQTXOEFRFGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]pyridin-2-one
• Synonyms: 1-ethyl-4-[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1497374
• LogD (pH = 7.4): 2.153333
• Log P: 2.153379
• Molar Refractivity: 94.592 cm^3
• Polarizability: 36.530243 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.51
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 3