6-{3-oxo-3-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 765151
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: N1(C(c2nccs2)CCC1)C(=O)CCC1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C14H18N4O2S/c19-12-5-3-10(16-17-12)4-6-13(20)18-8-1-2-11(18)14-15-7-9-21-14/h7,9,11H,1-6,8H2,(H,17,19)
• InChIKey: PJJKDZIENHBALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-oxo-3-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-{3-oxo-3-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propyl}-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-{3-oxo-3-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]propyl}-4,5-dihydro-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11697267
• LogD (pH = 7.4): 0.11714383
• Log P: 0.117158785
• Molar Refractivity: 78.3106 cm^3
• Polarizability: 30.132154 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.34
• LOG S: -3.45
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4