4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzamide

• ChemBase ID: 360139
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2n[nH]c(=O)c3c2cccc3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C22H21N5O2/c1-14-11-15(2)27(26-14)13-16-7-9-17(10-8-16)21(28)23-12-20-18-5-3-4-6-19(18)22(29)25-24-20/h3-11H,12-13H2,1-2H3,(H,23,28)(H,25,29)
• InChIKey: YEVJKMKBQPALTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0644207
• LogD (pH = 7.4): 2.0670657
• Log P: 2.06719
• Molar Refractivity: 122.7275 cm^3
• Polarizability: 40.94571 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.72
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5