3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 727933
• Molecular Formular: C22H19N5O4
• Molecular Mass: 417.41736
• Monoisotopic Mass: 417.14370411
• SMILES: n1c(oc(n1)CCC(=O)NCc1ccc(n2nccc2)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)n1cccn1)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H19N5O4/c28-20(23-13-15-2-5-17(6-3-15)27-11-1-10-24-27)8-9-21-25-26-22(31-21)16-4-7-18-19(12-16)30-14-29-18/h1-7,10-12H,8-9,13-14H2,(H,23,28)
• InChIKey: SJGXGIUSXFCXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• Synonyms: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.791819
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7775847
• LogD (pH = 7.4): 1.777641
• Log P: 1.7776418
• Molar Refractivity: 122.8793 cm^3
• Polarizability: 43.43357 Å^3
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.96
• LOG S: -5.09
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 7