3-methyl-N-[3-(methylsulfanyl)propyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 487889
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C14H17N3O2S/c1-17-14(19)11-7-4-3-6-10(11)12(16-17)13(18)15-8-5-9-20-2/h3-4,6-7H,5,8-9H2,1-2H3,(H,15,18)
• InChIKey: NJOJAVPWZCAALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[3-(methylsulfanyl)propyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: 3-methyl-N-[3-(methylsulfanyl)propyl]-4-oxophthalazine-1-carboxamide
• Synonyms: 3-methyl-N-[3-(methylthio)propyl]-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.548717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.443274
• LogD (pH = 7.4): 1.443274
• Log P: 1.4432741
• Molar Refractivity: 81.2441 cm^3
• Polarizability: 30.315107 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -4.46
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4