N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 748508
• Molecular Formular: C14H15N7O2
• Molecular Mass: 313.3146
• Monoisotopic Mass: 313.12872276
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc([nH]n1)N
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C14H15N7O2/c1-8-9-4-2-3-5-10(9)13(23)21(20-8)7-12(22)16-6-11-17-14(15)19-18-11/h2-5H,6-7H2,1H3,(H,16,22)(H3,15,17,18,19)
• InChIKey: VIYVIPJKDFLWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367631
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.16947643
• LogD (pH = 7.4): -0.1965657
• Log P: -0.15323947
• Molar Refractivity: 84.855 cm^3
• Polarizability: 30.311602 Å^3
• Polar Surface Area: 129.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.42
• LOG S: -1.58
• Polar Surface Area: 131.58 Å^2
• Rotatable Bonds: 4