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

• ChemBase ID: 336649
• Molecular Formular: C16H16N6OS
• Molecular Mass: 340.40284
• Monoisotopic Mass: 340.11063016
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H16N6OS/c23-15(13-11-3-1-4-12(11)21-22-13)19-8-5-10-9-24-16(20-10)14-17-6-2-7-18-14/h2,6-7,9H,1,3-5,8H2,(H,19,23)(H,21,22)
• InChIKey: FRDXWSMPCJLIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.047401
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.838973
• LogD (pH = 7.4): 1.8389763
• Log P: 1.8389773
• Molar Refractivity: 112.3002 cm^3
• Polarizability: 33.581055 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.4
• LOG S: -2.02
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 5