3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase ID: 732572
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c(n[nH]c2CC1)C1CCC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C19H21N3O3/c23-15-5-2-6-16-17(15)13(10-25-16)19(24)22-8-7-14-12(9-22)18(21-20-14)11-3-1-4-11/h10-11H,1-9H2,(H,20,21)
• InChIKey: JPUVLJFLJSRRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC Traditional name: 3-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6,7-dihydro-5H-1-benzofuran-4-one
• Synonyms: 3-[(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-6,7-dihydro-1-benzofuran-4(5H)-o

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.287539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.598605
• LogD (pH = 7.4): 1.5990311
• Log P: 1.5990366
• Molar Refractivity: 93.9326 cm^3
• Polarizability: 34.519573 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -3.09
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2