6-methyl-2-{[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 340114
• Molecular Formular: C17H16N6OS
• Molecular Mass: 352.41354
• Monoisotopic Mass: 352.11063016
• SMILES: c1(n(nc(n1)C)c1cc2sc(nc2cc1)C)Cn1nc(ccc1=O)C
• Canonical SMILES: Cc1sc2c(n1)ccc(c2)n1nc(nc1Cn1nc(C)ccc1=O)C
• InChI: InChI=1S/C17H16N6OS/c1-10-4-7-17(24)22(20-10)9-16-18-11(2)21-23(16)13-5-6-14-15(8-13)25-12(3)19-14/h4-8H,9H2,1-3H3
• InChIKey: SILAGMCFGPGMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-methyl-2-{[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl}pyridazin-3-one
• Synonyms: 6-methyl-2-{[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]methyl}pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1068394
• LogD (pH = 7.4): 2.110813
• Log P: 2.110864
• Molar Refractivity: 96.9453 cm^3
• Polarizability: 37.346645 Å^3
• Polar Surface Area: 76.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.94
• LOG S: -2.57
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 3