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

• ChemBase ID: 408251
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: n1c(noc1CCC(=O)NCc1cc(n[nH]1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1[nH]nc(c1)c1ccccc1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-19(11-12-20-23-21(26-28-20)16-9-5-2-6-10-16)22-14-17-13-18(25-24-17)15-7-3-1-4-8-15/h1-10,13H,11-12,14H2,(H,22,27)(H,24,25)
• InChIKey: WYMCRPKKIISAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 41.640347 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.080577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5484357
• LogD (pH = 7.4): 3.5485637
• Log P: 3.5485654
• Molar Refractivity: 117.0798 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 3.12
• LOG S: -4.59