N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 465114
• Molecular Formular: C15H15N5O2S2
• Molecular Mass: 361.4419
• Monoisotopic Mass: 361.06671675
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCSc1sc(nn1)C
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H15N5O2S2/c1-10-18-19-15(24-10)23-7-6-16-13(21)9-20-14(22)12-5-3-2-4-11(12)8-17-20/h2-5,8H,6-7,9H2,1H3,(H,16,21)
• InChIKey: KYLJKWXWRCJMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-2-(1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8608927
• LogD (pH = 7.4): 0.8608951
• Log P: 0.86089516
• Molar Refractivity: 96.174 cm^3
• Polarizability: 35.006714 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -2.65
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 6