N-{5-[3-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-1-yl]pyridin-2-yl}acetamide

• ChemBase ID: 663356
• Molecular Formular: C16H13ClN4O2
• Molecular Mass: 328.75302
• Monoisotopic Mass: 328.07270336
• SMILES: n1n(ccc1c1c(ccc(c1)Cl)O)c1cnc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cn1)n1ccc(n1)c1cc(Cl)ccc1O
• InChI: InChI=1S/C16H13ClN4O2/c1-10(22)19-16-5-3-12(9-18-16)21-7-6-14(20-21)13-8-11(17)2-4-15(13)23/h2-9,23H,1H3,(H,18,19,22)
• InChIKey: XEYISXWOVKODKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[3-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-1-yl]pyridin-2-yl}acetamide
• IUPAC Traditional name: N-{5-[3-(5-chloro-2-hydroxyphenyl)pyrazol-1-yl]pyridin-2-yl}acetamide
• Synonyms: N-{5-[3-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-1-yl]pyridin-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.055491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.999183
• LogD (pH = 7.4): 2.9209573
• Log P: 3.007115
• Molar Refractivity: 88.9892 cm^3
• Polarizability: 34.80488 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.35
• LOG S: -3.87
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3