5-[4-({2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}methyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 319990
• Molecular Formular: C19H22N6O2S
• Molecular Mass: 398.48198
• Monoisotopic Mass: 398.15249497
• SMILES: c1(ncc(s1)CN1CCN(c2cc(=O)[nH]nc2)CC1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1ncc(s1)CN1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C19H22N6O2S/c1-27-16-4-2-14(3-5-16)22-19-20-12-17(28-19)13-24-6-8-25(9-7-24)15-10-18(26)23-21-11-15/h2-5,10-12H,6-9,13H2,1H3,(H,20,22)(H,23,26)
• InChIKey: XWFQMZZOWWBRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-({2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}methyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[4-({2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}methyl)piperazin-1-yl]-2H-pyridazin-3-one
• Synonyms: 5-[4-({2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}methyl)piperazin-1-yl]pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.379524
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.03424652
• LogD (pH = 7.4): 1.4785161
• Log P: 1.7079798
• Molar Refractivity: 109.733 cm^3
• Polarizability: 40.85515 Å^3
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.61
• LOG S: -3.48
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 6