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

• ChemBase ID: 512563
• Molecular Formular: C19H18F2N4O2
• Molecular Mass: 372.3686264
• Monoisotopic Mass: 372.13978228
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(no2)C(C)C)C1)c1c(F)cccc1F
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCc2c(C1)c(n[nH]2)c1c(F)cccc1F
• InChI: InChI=1S/C19H18F2N4O2/c1-10(2)15-8-16(27-24-15)19(26)25-7-6-14-11(9-25)18(23-22-14)17-12(20)4-3-5-13(17)21/h3-5,8,10H,6-7,9H2,1-2H3,(H,22,23)
• InChIKey: FSRSEHXWAFSHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(propan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 5-[3-(2,6-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-isopropyl-1,2-oxazole
• Synonyms: 3-(2,6-difluorophenyl)-5-[(3-isopropylisoxazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9156685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0089889
• LogD (pH = 7.4): 3.0089889
• Log P: 3.009002
• Molar Refractivity: 96.8367 cm^3
• Polarizability: 36.15087 Å^3
• Polar Surface Area: 75.02 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: 3.09
• LOG S: -4.54
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3