5-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 498870
• Molecular Formular: C19H20ClN5O2
• Molecular Mass: 385.8474
• Monoisotopic Mass: 385.13055259
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2nc3c(c(c2)O)cccc3Cl)CC1)C
• Canonical SMILES: Clc1cccc2c1nc(CN1CCN(CC1)c1cnn(c(=O)c1)C)cc2O
• InChI: InChI=1S/C19H20ClN5O2/c1-23-18(27)10-14(11-21-23)25-7-5-24(6-8-25)12-13-9-17(26)15-3-2-4-16(20)19(15)22-13/h2-4,9-11H,5-8,12H2,1H3,(H,22,26)
• InChIKey: SAUXJHUFMGSCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• Synonyms: 5-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.901249
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2440645
• LogD (pH = 7.4): 1.7009664
• Log P: 1.713525
• Molar Refractivity: 105.3993 cm^3
• Polarizability: 40.749905 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.46
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 3