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

• ChemBase ID: 530174
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1ncccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C14H18N4O/c1-2-5-12-10-13(18-17-12)14(19)16-9-7-11-6-3-4-8-15-11/h3-4,6,8,10H,2,5,7,9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: ZGOMJKOVJMHDSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3293625
• LogD (pH = 7.4): 1.3712307
• Log P: 1.3735073
• Molar Refractivity: 74.0503 cm^3
• Polarizability: 27.800888 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -1.57
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6