N-[(1-propyl-1H-pyrazol-4-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 684589
• Molecular Formular: C15H16N4OS2
• Molecular Mass: 332.44374
• Monoisotopic Mass: 332.07655315
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H16N4OS2/c1-2-5-19-9-11(8-17-19)7-16-14(20)12-10-22-15(18-12)13-4-3-6-21-13/h3-4,6,8-10H,2,5,7H2,1H3,(H,16,20)
• InChIKey: QRAXFNVGVNXBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-propyl-1H-pyrazol-4-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(1-propylpyrazol-4-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[(1-propyl-1H-pyrazol-4-yl)methyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.580782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9257119
• LogD (pH = 7.4): 2.925786
• Log P: 2.9257872
• Molar Refractivity: 109.6496 cm^3
• Polarizability: 33.62202 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -3.83
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6