3-(2-hydroxyphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 467530
• Molecular Formular: C22H19N5O3
• Molecular Mass: 401.41796
• Monoisotopic Mass: 401.14878949
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1nc(no1)c1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H19N5O3/c1-2-12-27(14-20-23-21(26-30-20)15-8-4-3-5-9-15)22(29)18-13-17(24-25-18)16-10-6-7-11-19(16)28/h2-11,13,28H,1,12,14H2,(H,24,25)
• InChIKey: SKPIDDPUDLIVDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-allyl-3-(2-hydroxyphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798011
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9680567
• LogD (pH = 7.4): 3.951425
• Log P: 3.9682813
• Molar Refractivity: 124.3693 cm^3
• Polarizability: 43.63563 Å^3
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.75
• LOG S: -3.9
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 7