2-methyl-6-[4-(thian-4-yl)piperazine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 338708
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C15H22N4O2S/c1-17-14(20)3-2-13(16-17)15(21)19-8-6-18(7-9-19)12-4-10-22-11-5-12/h2-3,12H,4-11H2,1H3
• InChIKey: ZWCDMZHNEGATHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[4-(thian-4-yl)piperazine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-6-[4-(thian-4-yl)piperazine-1-carbonyl]pyridazin-3-one
• Synonyms: 2-methyl-6-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0556612
• LogD (pH = 7.4): -0.32364255
• Log P: 0.22656192
• Molar Refractivity: 89.2478 cm^3
• Polarizability: 33.68598 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.86
• LOG S: -2.13
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2