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

• ChemBase ID: 323867
• Molecular Formular: C15H18N6S
• Molecular Mass: 314.40862
• Monoisotopic Mass: 314.13136561
• SMILES: c1(c2n(C(c3nc(sc3)C)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1scc(n1)C(n1ccnc1c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C15H18N6S/c1-10(14-9-22-11(2)18-14)20-5-4-17-15(20)13-7-12-8-16-3-6-21(12)19-13/h4-5,7,9-10,16H,3,6,8H2,1-2H3
• InChIKey: UDZMEDJOWRGQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,3-thiazole
• IUPAC Traditional name: 2-methyl-4-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]-1,3-thiazole
• Synonyms: 2-{1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-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): -0.9891388
• LogD (pH = 7.4): 0.8123148
• Log P: 1.3803242
• Molar Refractivity: 106.9324 cm^3
• Polarizability: 33.19785 Å^3
• Polar Surface Area: 60.56 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: -0.6
• LOG S: -1.28
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3