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

• ChemBase ID: 549644
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cscc1)NCCc1ccncc1
• InChI: InChI=1S/C15H14N4OS/c20-15(17-7-3-11-1-5-16-6-2-11)14-9-13(18-19-14)12-4-8-21-10-12/h1-2,4-6,8-10H,3,7H2,(H,17,20)(H,18,19)
• InChIKey: FLERIASVQMSUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.270927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7643467
• LogD (pH = 7.4): 1.8733261
• Log P: 1.8807268
• Molar Refractivity: 82.6787 cm^3
• Polarizability: 31.960732 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: 0.54
• LOG S: -0.54
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5