4-methyl-2-{2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 754968
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1Cc2c(n[nH]c2CC1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-12(2)19-16-10-24(9-8-17(16)21-22-19)18(26)11-25-20(27)15-7-5-4-6-14(15)13(3)23-25/h4-7,12H,8-11H2,1-3H3,(H,21,22)
• InChIKey: YHQHLZLSJBOBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-(2-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-4-methylphthalazin-1-one
• Synonyms: 2-[2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-4-methylphthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.377826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.311354
• LogD (pH = 7.4): 1.3118343
• Log P: 1.3118405
• Molar Refractivity: 103.9836 cm^3
• Polarizability: 38.374027 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.41
• LOG S: -2.83
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 3