5-tert-butyl-3-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole

• ChemBase ID: 772939
• Molecular Formular: C19H21F2N5O
• Molecular Mass: 373.3997464
• Monoisotopic Mass: 373.17141676
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(on1)C(C)(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1n[nH]c2c1CN(CC2)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C19H21F2N5O/c1-19(2,3)18-22-16(25-27-18)10-26-7-6-15-12(9-26)17(24-23-15)11-4-5-13(20)14(21)8-11/h4-5,8H,6-7,9-10H2,1-3H3,(H,23,24)
• InChIKey: FYUFHKOZIMIQGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-3-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 5-tert-butyl-3-{[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• Synonyms: 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.364437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.078154
• LogD (pH = 7.4): 4.254036
• Log P: 4.256809
• Molar Refractivity: 99.6651 cm^3
• Polarizability: 37.503563 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -3.48
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4