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

• ChemBase ID: 697733
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NC(c1cscc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NC(c1cscc1)C
• InChI: InChI=1S/C15H14N4OS/c1-10(11-5-7-21-9-11)17-15(20)14-8-13(18-19-14)12-4-2-3-6-16-12/h2-10H,1H3,(H,17,20)(H,18,19)
• InChIKey: HAGBENPCUWOMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.850643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.394283
• LogD (pH = 7.4): 2.3797464
• Log P: 2.394491
• Molar Refractivity: 81.9705 cm^3
• Polarizability: 31.958418 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.1
• LOG S: -2.31
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4