4-(2-butyl-1H-imidazol-4-yl)-1-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 573310
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c12c(C(c3nc([nH]c3)CCCC)CC(=O)N2)cnn1Cc1occc1
• Canonical SMILES: CCCCc1[nH]cc(n1)C1CC(=O)Nc2c1cnn2Cc1ccco1
• InChI: InChI=1S/C18H21N5O2/c1-2-3-6-16-19-10-15(21-16)13-8-17(24)22-18-14(13)9-20-23(18)11-12-5-4-7-25-12/h4-5,7,9-10,13H,2-3,6,8,11H2,1H3,(H,19,21)(H,22,24)
• InChIKey: LKUOQZYGKNRAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-butyl-1H-imidazol-4-yl)-1-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(2-butyl-1H-imidazol-4-yl)-1-(furan-2-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(2-butyl-1H-imidazol-4-yl)-1-(2-furylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.980412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8385535
• LogD (pH = 7.4): 1.8689357
• Log P: 1.9634638
• Molar Refractivity: 104.8162 cm^3
• Polarizability: 35.072117 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -3.19
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 6