N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 530830
• Molecular Formular: C17H15FN4OS
• Molecular Mass: 342.3906032
• Monoisotopic Mass: 342.09506034
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc(cs1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H15FN4OS/c18-11-6-4-10(5-7-11)14-9-24-15(20-14)8-19-17(23)16-12-2-1-3-13(12)21-22-16/h4-7,9H,1-3,8H2,(H,19,23)(H,21,22)
• InChIKey: DCSZAJAAGAJZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.996165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.141563
• LogD (pH = 7.4): 3.1415844
• Log P: 3.1415856
• Molar Refractivity: 90.3898 cm^3
• Polarizability: 34.458237 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: 2.27
• LOG S: -3.63
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4