2-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase ID: 420907
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-3-15-12-22-23-20(15)16-8-10-25(11-9-16)19(27)13-26-21(28)18-7-5-4-6-17(18)14(2)24-26/h4-7,12,16H,3,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: RUPKUMKNPMPVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• Synonyms: 2-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.114882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5523759
• LogD (pH = 7.4): 1.5525119
• Log P: 1.5525136
• Molar Refractivity: 108.6629 cm^3
• Polarizability: 40.21797 Å^3
• Polar Surface Area: 81.66 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -3.47
• Polar Surface Area: 83.88 Å^2