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

• ChemBase ID: 354864
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1ccncc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C14H18N4O/c1-2-3-12-10-13(18-17-12)14(19)16-9-6-11-4-7-15-8-5-11/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: ZTSDCBSKAHZFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2272408
• LogD (pH = 7.4): 1.340256
• Log P: 1.3436838
• Molar Refractivity: 74.6281 cm^3
• Polarizability: 27.800236 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: 0.47
• LOG S: -0.19
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6