6-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 360335
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: N1(C(=O)c2c(C1)nccc2)C(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(N1Cc2c(C1=O)cccn2)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C14H16N4O/c1-9-6-11(17-16-9)7-10(2)18-8-13-12(14(18)19)4-3-5-15-13/h3-6,10H,7-8H2,1-2H3,(H,16,17)
• InChIKey: PYCUWRFUGSYZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44091696
• LogD (pH = 7.4): 0.44280395
• Log P: 0.44282818
• Molar Refractivity: 72.8585 cm^3
• Polarizability: 27.067415 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.37
• LOG S: -1.38
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3