N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide

• ChemBase ID: 754916
• Molecular Formular: C14H19N7O2S2
• Molecular Mass: 381.47636
• Monoisotopic Mass: 381.10416488
• SMILES: c1(sc(nn1)SCC)NC(=O)CN1CCN(c2cc(=O)[nH]nc2)CC1
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CN1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C14H19N7O2S2/c1-2-24-14-19-18-13(25-14)16-12(23)9-20-3-5-21(6-4-20)10-7-11(22)17-15-8-10/h7-8H,2-6,9H2,1H3,(H,17,22)(H,16,18,23)
• InChIKey: PAXVONBDXHMAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]acetamide
• Synonyms: N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.009405
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.014600053
• LogD (pH = 7.4): 0.1596408
• Log P: 0.16284835
• Molar Refractivity: 101.9016 cm^3
• Polarizability: 36.667843 Å^3
• Polar Surface Area: 102.82 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: -0.13
• LOG S: -3.18
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 6