5-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,3-oxazole

• ChemBase ID: 501887
• Molecular Formular: C18H16N4O4
• Molecular Mass: 352.34404
• Monoisotopic Mass: 352.11715501
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nco2)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ocnc1C)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16N4O4/c1-10-17(24-8-19-10)18(23)22-5-4-13-12(7-22)16(21-20-13)11-2-3-14-15(6-11)26-9-25-14/h2-3,6,8H,4-5,7,9H2,1H3,(H,20,21)
• InChIKey: SNUCESPLIUUARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,3-oxazole
• IUPAC Traditional name: 5-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,3-oxazole
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.68056273
• LogD (pH = 7.4): 0.6806541
• Log P: 0.68065536
• Molar Refractivity: 92.2368 cm^3
• Polarizability: 35.55501 Å^3
• Polar Surface Area: 93.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.97
• LOG S: -3.31
• Polar Surface Area: 93.48 Å^2
• Rotatable Bonds: 2