N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

• ChemBase ID: 775702
• Molecular Formular: C15H21N7O3S
• Molecular Mass: 379.43734
• Monoisotopic Mass: 379.14265857
• SMILES: c1(sc(nn1)CCOCC)NC(=O)N1CCN(c2cc(=O)[nH]nc2)CC1
• Canonical SMILES: CCOCCc1nnc(s1)NC(=O)N1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C15H21N7O3S/c1-2-25-8-3-13-19-20-14(26-13)17-15(24)22-6-4-21(5-7-22)11-9-12(23)18-16-10-11/h9-10H,2-8H2,1H3,(H,18,23)(H,17,20,24)
• InChIKey: XUVDYTMNOARRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-4-(6-oxo-1H-pyridazin-4-yl)piperazine-1-carboxamide
• Synonyms: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.027238
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6375899
• LogD (pH = 7.4): -0.6385205
• Log P: -0.6375768
• Molar Refractivity: 100.2548 cm^3
• Polarizability: 35.71396 Å^3
• Polar Surface Area: 112.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.63
• LOG S: -1.88
• Polar Surface Area: 116.34 Å^2
• Rotatable Bonds: 6