N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 648770
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(c(n2nccc2)cccc1)C(=O)NCC(c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)C(CNC(=O)c1ccccc1n1cccn1)O
• InChI: InChI=1S/C18H17N3O3/c22-14-8-6-13(7-9-14)17(23)12-19-18(24)15-4-1-2-5-16(15)21-11-3-10-20-21/h1-11,17,22-23H,12H2,(H,19,24)
• InChIKey: YQVWHPUWKAVKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-(pyrazol-1-yl)benzamide
• Synonyms: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471603
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9238511
• LogD (pH = 7.4): 1.920307
• Log P: 1.9239535
• Molar Refractivity: 90.9508 cm^3
• Polarizability: 34.737103 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.61
• LOG S: -2.35
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5