6-(1-benzothiophen-7-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 435962
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: n1n(c(=O)ccc1c1c2sccc2ccc1)C
• Canonical SMILES: Cn1nc(ccc1=O)c1cccc2c1scc2
• InChI: InChI=1S/C13H10N2OS/c1-15-12(16)6-5-11(14-15)10-4-2-3-9-7-8-17-13(9)10/h2-8H,1H3
• InChIKey: MQJZLETXTXLWSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzothiophen-7-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(1-benzothiophen-7-yl)-2-methylpyridazin-3-one
• Synonyms: 6-(1-benzothien-7-yl)-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4595833
• LogD (pH = 7.4): 2.4595835
• Log P: 2.4595835
• Molar Refractivity: 68.9402 cm^3
• Polarizability: 26.656355 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.91
• LOG S: -3.45
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1