6-{3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 457922
• Molecular Formular: C16H18ClN5O2
• Molecular Mass: 347.79942
• Monoisotopic Mass: 347.11490252
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H18ClN5O2/c17-12-1-4-14(18-11-12)21-7-9-22(10-8-21)16(24)6-3-13-2-5-15(23)20-19-13/h1-2,4-5,11H,3,6-10H2,(H,20,23)
• InChIKey: FXQGCGRUFYZIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• Synonyms: 6-{3-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-3-oxopropyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.85522854
• LogD (pH = 7.4): 0.88671887
• Log P: 0.8874442
• Molar Refractivity: 92.4563 cm^3
• Polarizability: 34.2185 Å^3
• Polar Surface Area: 77.9 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: 0.31
• LOG S: -3.31
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4