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

• ChemBase ID: 828599
• Molecular Formular: C20H17N5O3
• Molecular Mass: 375.38068
• Monoisotopic Mass: 375.13313943
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H17N5O3/c26-17-9-5-4-8-14(17)15-11-16(24-23-15)20(27)21-12-19-22-18(25-28-19)10-13-6-2-1-3-7-13/h1-9,11,26H,10,12H2,(H,21,27)(H,23,24)
• InChIKey: SZAWWLHKUMWUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813012
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9644065
• LogD (pH = 7.4): 2.9483256
• Log P: 2.9646244
• Molar Refractivity: 104.2451 cm^3
• Polarizability: 39.43389 Å^3
• Polar Surface Area: 116.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.77
• LOG S: -2.01
• Polar Surface Area: 116.93 Å^2
• Rotatable Bonds: 6