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

• ChemBase ID: 818879
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(c1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)c1[nH]nc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C17H19N5O4/c1-10(17-19-15(22-26-17)7-8-25-2)18-16(24)14-9-13(20-21-14)11-3-5-12(23)6-4-11/h3-6,9-10,23H,7-8H2,1-2H3,(H,18,24)(H,20,21)
• InChIKey: PEMYSPUKHUUHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.144335
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6440943
• LogD (pH = 7.4): 1.6365556
• Log P: 1.6442134
• Molar Refractivity: 95.1699 cm^3
• Polarizability: 36.09495 Å^3
• Polar Surface Area: 126.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.39
• LOG S: -2.2
• Polar Surface Area: 126.16 Å^2
• Rotatable Bonds: 7