1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase ID: 532986
• Molecular Formular: C15H17N7S
• Molecular Mass: 327.40738
• Monoisotopic Mass: 327.12661458
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2n3c(=NCC3)sc2)ccn1
• Canonical SMILES: C1NCc2n(C1)nc(c2)c1nccn1Cc1csc2=NCCn12
• InChI: InChI=1S/C15H17N7S/c1-6-22-11(8-16-1)7-13(19-22)14-17-2-4-20(14)9-12-10-23-15-18-3-5-21(12)15/h2,4,7,10,16H,1,3,5-6,8-9H2
• InChIKey: IGLIACRMRYHEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-1H-imidazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.594357
• LogD (pH = 7.4): -0.29275134
• Log P: 0.2874621
• Molar Refractivity: 113.0115 cm^3
• Polarizability: 34.7718 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.49
• LOG S: -1.62
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3