2-[(2,6-dichlorophenyl)methyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 393151
• Molecular Formular: C15H16Cl2N4O
• Molecular Mass: 339.21974
• Monoisotopic Mass: 338.07011651
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)Cc1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1Cn1ncc(cc1=O)N1CCNCC1)Cl
• InChI: InChI=1S/C15H16Cl2N4O/c16-13-2-1-3-14(17)12(13)10-21-15(22)8-11(9-19-21)20-6-4-18-5-7-20/h1-3,8-9,18H,4-7,10H2
• InChIKey: HBYYYVSQGOESPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-5-(piperazin-1-yl)pyridazin-3-one
• Synonyms: 2-(2,6-dichlorobenzyl)-5-(1-piperazinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0262083
• LogD (pH = 7.4): 0.46438935
• Log P: 1.9989605
• Molar Refractivity: 89.5294 cm^3
• Polarizability: 33.589405 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -3.33
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3