5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-1,3-benzothiazole

• ChemBase ID: 767671
• Molecular Formular: C16H14N6S
• Molecular Mass: 322.38756
• Monoisotopic Mass: 322.10006548
• SMILES: c1(c2n(c3cc4ncsc4cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1c1ccc2c(c1)ncs2
• InChI: InChI=1S/C16H14N6S/c1-2-15-13(19-10-23-15)7-11(1)21-5-4-18-16(21)14-8-12-9-17-3-6-22(12)20-14/h1-2,4-5,7-8,10,17H,3,6,9H2
• InChIKey: LQNYPAKGTYEXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-1,3-benzothiazole
• Synonyms: 2-[1-(1,3-benzothiazol-5-yl)-1H-imidazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3106101
• LogD (pH = 7.4): 1.4550185
• Log P: 2.021942
• Molar Refractivity: 119.8666 cm^3
• Polarizability: 36.037025 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -1.49
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 2