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

• ChemBase ID: 783257
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12c(c(nn1C1CCCC1)C)C(c1oc(c3n[nH]cc3)cc1)CC(=O)N2
• Canonical SMILES: O=C1CC(c2ccc(o2)c2n[nH]cc2)c2c(N1)n(nc2C)C1CCCC1
• InChI: InChI=1S/C19H21N5O2/c1-11-18-13(15-6-7-16(26-15)14-8-9-20-22-14)10-17(25)21-19(18)24(23-11)12-4-2-3-5-12/h6-9,12-13H,2-5,10H2,1H3,(H,20,22)(H,21,25)
• InChIKey: IMBVOIXLMWUDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.912599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1797996
• LogD (pH = 7.4): 2.1802123
• Log P: 2.1802187
• Molar Refractivity: 108.7879 cm^3
• Polarizability: 37.5189 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -4.07
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 3