4-[3-(pyridin-3-yl)-1H-pyrazol-1-yl]thiophene-2-carboxamide

• ChemBase ID: 767664
• Molecular Formular: C13H10N4OS
• Molecular Mass: 270.3097
• Monoisotopic Mass: 270.05753196
• SMILES: n1(nc(cc1)c1cnccc1)c1cc(sc1)C(=O)N
• Canonical SMILES: NC(=O)c1scc(c1)n1ccc(n1)c1cccnc1
• InChI: InChI=1S/C13H10N4OS/c14-13(18)12-6-10(8-19-12)17-5-3-11(16-17)9-2-1-4-15-7-9/h1-8H,(H2,14,18)
• InChIKey: JVHDKFDAZDIORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyridin-3-yl)-1H-pyrazol-1-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 4-[3-(pyridin-3-yl)pyrazol-1-yl]thiophene-2-carboxamide
• Synonyms: 4-(3-pyridin-3-yl-1H-pyrazol-1-yl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6193368
• LogD (pH = 7.4): 1.6377482
• Log P: 1.6379893
• Molar Refractivity: 72.9953 cm^3
• Polarizability: 28.945824 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -2.5
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3