4-(4-ethyl-1H-pyrazol-5-yl)-1-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperidine

• ChemBase ID: 652402
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c12c(c(C(=O)N3CCC(c4c(cn[nH]4)CC)CC3)cc(n2)C)cnn1C(C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cc(C)nc2c1cnn2C(C)C
• InChI: InChI=1S/C21H28N6O/c1-5-15-11-22-25-19(15)16-6-8-26(9-7-16)21(28)17-10-14(4)24-20-18(17)12-23-27(20)13(2)3/h10-13,16H,5-9H2,1-4H3,(H,22,25)
• InChIKey: AAAVQVSNWHNGEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethyl-1H-pyrazol-5-yl)-1-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperidine
• IUPAC Traditional name: 4-(4-ethyl-2H-pyrazol-3-yl)-1-{1-isopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl}piperidine
• Synonyms: 4-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1477804
• LogD (pH = 7.4): 2.1479278
• Log P: 2.1479297
• Molar Refractivity: 121.7852 cm^3
• Polarizability: 41.616356 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.67
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4