3-(5-methylfuran-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 842572
• Molecular Formular: C17H14N4O2S2
• Molecular Mass: 370.44866
• Monoisotopic Mass: 370.05581771
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H14N4O2S2/c1-10-4-5-14(23-10)12-7-13(21-20-12)16(22)18-8-11-9-25-17(19-11)15-3-2-6-24-15/h2-7,9H,8H2,1H3,(H,18,22)(H,20,21)
• InChIKey: IWFAZXQWWDKIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-furyl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.689958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8309858
• LogD (pH = 7.4): 2.810108
• Log P: 2.831287
• Molar Refractivity: 107.1931 cm^3
• Polarizability: 37.748028 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.82
• LOG S: -4.31
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5