5-(dimethylamino)-2-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 340486
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccs1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C17H23N5O2S/c1-19(2)14-10-16(23)22(18-11-14)13-17(24)21-7-5-20(6-8-21)12-15-4-3-9-25-15/h3-4,9-11H,5-8,12-13H2,1-2H3
• InChIKey: XGRQBIWUVKHTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(dimethylamino)-2-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}pyridazin-3-one
• Synonyms: 5-(dimethylamino)-2-{2-oxo-2-[4-(2-thienylmethyl)-1-piperazinyl]ethyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59121
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2512664
• LogD (pH = 7.4): 0.07468137
• Log P: 0.20519331
• Molar Refractivity: 99.8046 cm^3
• Polarizability: 37.068832 Å^3
• Polar Surface Area: 59.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.13
• LOG S: -3.03
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 5