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

• ChemBase ID: 515909
• Molecular Formular: C16H16N6OS
• Molecular Mass: 340.40284
• Monoisotopic Mass: 340.11063016
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C16H16N6OS/c23-15(14-11-2-1-3-12(11)21-22-14)19-5-4-10-9-24-16(20-10)13-8-17-6-7-18-13/h6-9H,1-5H2,(H,19,23)(H,21,22)
• InChIKey: DCGVWRSSYIWLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.047401
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.186397
• LogD (pH = 7.4): 1.1864009
• Log P: 1.186402
• Molar Refractivity: 100.6752 cm^3
• Polarizability: 34.218296 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -2.46
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 5