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

• ChemBase ID: 318338
• Molecular Formular: C19H18N6S
• Molecular Mass: 362.45142
• Monoisotopic Mass: 362.13136561
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2sc(nc2)c2ccccc2)ccn1
• Canonical SMILES: c1ccc(cc1)c1ncc(s1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H18N6S/c1-2-4-14(5-3-1)19-22-12-16(26-19)13-24-8-7-21-18(24)17-10-15-11-20-6-9-25(15)23-17/h1-5,7-8,10,12,20H,6,9,11,13H2
• InChIKey: BEBNBBKLALOJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,3-thiazole
• IUPAC Traditional name: 2-phenyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,3-thiazole
• Synonyms: 2-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-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): 0.3895151
• LogD (pH = 7.4): 2.1961014
• Log P: 2.764233
• Molar Refractivity: 133.4057 cm^3
• Polarizability: 39.86967 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -1.85
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4