3-(4-hydroxyphenyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 673487
• Molecular Formular: C19H16N6O3
• Molecular Mass: 376.36874
• Monoisotopic Mass: 376.1283884
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H16N6O3/c26-13-6-4-12(5-7-13)15-11-16(24-23-15)19(27)21-10-8-17-22-18(25-28-17)14-3-1-2-9-20-14/h1-7,9,11,26H,8,10H2,(H,21,27)(H,23,24)
• InChIKey: NLXBLCDCCRCUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-hydroxyphenyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-hydroxyphenyl)-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.14993
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3458548
• LogD (pH = 7.4): 2.3384113
• Log P: 2.345973
• Molar Refractivity: 112.4804 cm^3
• Polarizability: 39.311657 Å^3
• Polar Surface Area: 129.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.44
• LOG S: -1.74
• Polar Surface Area: 129.82 Å^2
• Rotatable Bonds: 6