5-phenyl-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 861822
• Molecular Formular: C17H16N4O
• Molecular Mass: 292.33514
• Monoisotopic Mass: 292.13241115
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1n[nH]c(c1)c1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C17H16N4O/c22-17(19-11-8-13-6-9-18-10-7-13)16-12-15(20-21-16)14-4-2-1-3-5-14/h1-7,9-10,12H,8,11H2,(H,19,22)(H,20,21)
• InChIKey: SISZFPBNDPZXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.071031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9839019
• LogD (pH = 7.4): 2.0896456
• Log P: 2.1002848
• Molar Refractivity: 85.5729 cm^3
• Polarizability: 33.31094 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -5.13
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5