1-methyl-6-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 555001
• Molecular Formular: C14H13N5O2S
• Molecular Mass: 315.35032
• Monoisotopic Mass: 315.07899568
• SMILES: n1c(C(=O)NCc2c(n[nH]c2)c2sccc2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C14H13N5O2S/c1-19-12(20)5-4-10(18-19)14(21)15-7-9-8-16-17-13(9)11-3-2-6-22-11/h2-6,8H,7H2,1H3,(H,15,21)(H,16,17)
• InChIKey: SFWSNRJAGQALMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: 1-methyl-6-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyridazine-3-carboxamide
• Synonyms: 1-methyl-6-oxo-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3938875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1419629
• LogD (pH = 7.4): 1.1419861
• Log P: 1.1419868
• Molar Refractivity: 83.802 cm^3
• Polarizability: 31.844156 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -2.84
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4