methyl 3-(4-{3-tert-butyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 354758
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c12c(NC(=O)CC1c1cn(nc1)CCC(=O)OC)[nH]nc2C(C)(C)C
• Canonical SMILES: COC(=O)CCn1ncc(c1)C1CC(=O)Nc2c1c(n[nH]2)C(C)(C)C
• InChI: InChI=1S/C17H23N5O3/c1-17(2,3)15-14-11(7-12(23)19-16(14)21-20-15)10-8-18-22(9-10)6-5-13(24)25-4/h8-9,11H,5-7H2,1-4H3,(H2,19,20,21,23)
• InChIKey: ZFFGHLDAJZZDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-{3-tert-butyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-{3-tert-butyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}pyrazol-1-yl)propanoate
• Synonyms: methyl 3-[4-(3-tert-butyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-pyrazol-1-yl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.324103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5501705
• LogD (pH = 7.4): 1.5505182
• Log P: 1.5505737
• Molar Refractivity: 104.5206 cm^3
• Polarizability: 35.00484 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.43
• LOG S: -2.94
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 6