2-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 744448
• Molecular Formular: C17H20ClFN4O
• Molecular Mass: 350.8183032
• Monoisotopic Mass: 350.13096718
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H20ClFN4O/c1-21-5-2-6-22(8-7-21)15-10-17(24)23(20-11-15)12-13-3-4-14(19)9-16(13)18/h3-4,9-11H,2,5-8,12H2,1H3
• InChIKey: OIUYFVITORNFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• Synonyms: 2-(2-chloro-4-fluorobenzyl)-5-(4-methyl-1,4-diazepan-1-yl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1491597
• LogD (pH = 7.4): 0.5003693
• Log P: 1.9806255
• Molar Refractivity: 95.1011 cm^3
• Polarizability: 35.060467 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -3.79
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3