4-benzyl-2-{[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 830082
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)Cc1nc(n[nH]1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)Cn1nc(Cc2ccccc2)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C22H23N5O/c1-15(2)12-20-23-21(25-24-20)14-27-22(28)18-11-7-6-10-17(18)19(26-27)13-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,23,24,25)
• InChIKey: OPDKUVKWZXTPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-2-{[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-benzyl-2-{[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]methyl}phthalazin-1-one
• Synonyms: 4-benzyl-2-[(3-isobutyl-1H-1,2,4-triazol-5-yl)methyl]phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.050991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.36146
• LogD (pH = 7.4): 4.278221
• Log P: 4.3630624
• Molar Refractivity: 110.8169 cm^3
• Polarizability: 41.065952 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.75
• LOG S: -5.12
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6