2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase ID: 584849
• Molecular Formular: C14H14N6O2S
• Molecular Mass: 330.36496
• Monoisotopic Mass: 330.08989472
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H14N6O2S/c21-12(15-5-6-23-13-8-16-19-18-13)9-20-14(22)11-4-2-1-3-10(11)7-17-20/h1-4,7-8H,5-6,9H2,(H,15,21)(H,16,18,19)
• InChIKey: KVIMWRLMFOSKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-(1-oxophthalazin-2-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• Synonyms: 2-(1-oxo-2(1H)-phthalazinyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2874897
• LogD (pH = 7.4): 0.07157865
• Log P: 0.2911335
• Molar Refractivity: 88.2265 cm^3
• Polarizability: 32.225365 Å^3
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.02
• LOG S: -2.9
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 6