methyl 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase ID: 321425
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: c12c(NC(=O)CC2CCn2nc(cc2C)C)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CCn1nc(cc1C)C)CC(=O)N2
• InChI: InChI=1S/C15H19N5O3/c1-8-6-9(2)20(19-8)5-4-10-7-11(21)16-14-12(10)13(17-18-14)15(22)23-3/h6,10H,4-5,7H2,1-3H3,(H2,16,17,18,21)
• InChIKey: QCIFMEJGZCGCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• Synonyms: methyl 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.02891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6406318
• LogD (pH = 7.4): 0.5557213
• Log P: 0.6449447
• Molar Refractivity: 96.2995 cm^3
• Polarizability: 31.18618 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -2.22
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 5