4-(5-tert-butyl-1H-pyrazol-3-yl)-1-[(2-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 485700
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12c(C(c3n[nH]c(c3)C(C)(C)C)CC(=O)N2)cnn1Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1ncc2c1NC(=O)CC2c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H25N5O2/c1-21(2,3)18-10-16(24-25-18)14-9-19(27)23-20-15(14)11-22-26(20)12-13-7-5-6-8-17(13)28-4/h5-8,10-11,14H,9,12H2,1-4H3,(H,23,27)(H,24,25)
• InChIKey: UWPCUGUDTLJNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-[(2-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-[(2-methoxyphenyl)methyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(5-tert-butyl-1H-pyrazol-3-yl)-1-(2-methoxybenzyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.149982
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9203236
• LogD (pH = 7.4): 2.9205163
• Log P: 2.9205194
• Molar Refractivity: 119.8949 cm^3
• Polarizability: 40.692017 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -4.12
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5