N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 750414
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C17H20N6O2/c1-4-22-16(18-10-19-22)12(3)20-15(24)9-23-17(25)14-8-6-5-7-13(14)11(2)21-23/h5-8,10,12H,4,9H2,1-3H3,(H,20,24)
• InChIKey: BSLITULYZQXXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.277045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4179399
• LogD (pH = 7.4): 0.41797352
• Log P: 0.41797912
• Molar Refractivity: 104.9561 cm^3
• Polarizability: 34.57025 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.16
• LOG S: -2.85
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 5