3-(2-hydroxyphenyl)-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 333103
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCc1cnccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C17H16N4O2/c22-16-6-2-1-5-13(16)14-10-15(21-20-14)17(23)19-9-7-12-4-3-8-18-11-12/h1-6,8,10-11,22H,7,9H2,(H,19,23)(H,20,21)
• InChIKey: IVJLNUIVOAVNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81657
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7056118
• LogD (pH = 7.4): 1.7792403
• Log P: 1.7967196
• Molar Refractivity: 87.5538 cm^3
• Polarizability: 33.909264 Å^3
• Polar Surface Area: 90.9 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: -0.18
• LOG S: -0.72
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5