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

• ChemBase ID: 484124
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)9-16(18-20-11-21-24(18)4)22-17(26)10-25-19(27)15-8-6-5-7-14(15)13(3)23-25/h5-8,11-12,16H,9-10H2,1-4H3,(H,22,26)
• InChIKey: JIJQRJVPPYXPGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.332722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3152401
• LogD (pH = 7.4): 1.3152763
• Log P: 1.3152813
• Molar Refractivity: 113.8811 cm^3
• Polarizability: 38.2382 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: 0.72
• LOG S: -2.5
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 6