N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 461794
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H20N6O2/c1-14-15-7-2-3-8-16(15)20(28)26(23-14)13-19(27)21-11-6-12-25-18-10-5-4-9-17(18)22-24-25/h2-5,7-10H,6,11-13H2,1H3,(H,21,27)
• InChIKey: UOJQCEBRLMSDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.972672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2668158
• LogD (pH = 7.4): 1.26682
• Log P: 1.26682
• Molar Refractivity: 115.867 cm^3
• Polarizability: 40.280304 Å^3
• Polar Surface Area: 92.48 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: 0.84
• LOG S: -2.66
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 6