N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase ID: 840968
• Molecular Formular: C13H14N6OS
• Molecular Mass: 302.35486
• Monoisotopic Mass: 302.0949801
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H14N6OS/c1-17-2-3-19-12(17)10(7-15-19)11(20)14-6-9-8-18-4-5-21-13(18)16-9/h2-3,7-8H,4-6H2,1H3,(H,14,20)
• InChIKey: PIAGQSLALOPDMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.068887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9100274
• LogD (pH = 7.4): 0.9515081
• Log P: 0.9520659
• Molar Refractivity: 91.0347 cm^3
• Polarizability: 29.83438 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.43
• LOG S: -2.34
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 3