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

• ChemBase ID: 408633
• Molecular Formular: C14H15N5OS
• Molecular Mass: 301.3668
• Monoisotopic Mass: 301.09973113
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C14H15N5OS/c20-13(12-10-2-1-3-11(10)17-18-12)15-5-4-9-8-19-6-7-21-14(19)16-9/h6-8H,1-5H2,(H,15,20)(H,17,18)
• InChIKey: BBTAFYPNCUMAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0473995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3528696
• LogD (pH = 7.4): 1.3720868
• Log P: 1.3723384
• Molar Refractivity: 92.5054 cm^3
• Polarizability: 29.6068 Å^3
• Polar Surface Area: 75.08 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: 1.63
• LOG S: -2.78
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4