N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 730663
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(n1)C)Cc1sccc1C
• InChI: InChI=1S/C13H15N3O2S/c1-9-6-7-19-11(9)8-15(2)13(18)10-4-5-12(17)16(3)14-10/h4-7H,8H2,1-3H3
• InChIKey: MVCBVDIOCZHGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopyridazine-3-carboxamide
• Synonyms: N,1-dimethyl-N-[(3-methyl-2-thienyl)methyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.677558
• LogD (pH = 7.4): 1.677558
• Log P: 1.677558
• Molar Refractivity: 75.2883 cm^3
• Polarizability: 27.692312 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.23
• LOG S: -2.98
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3