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

• ChemBase ID: 480244
• Molecular Formular: C19H18N6S
• Molecular Mass: 362.45142
• Monoisotopic Mass: 362.13136561
• SMILES: c1(c2n(c3cc(c4nc(sc4)C)ccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H18N6S/c1-13-22-18(12-26-13)14-3-2-4-15(9-14)24-7-6-21-19(24)17-10-16-11-20-5-8-25(16)23-17/h2-4,6-7,9-10,12,20H,5,8,11H2,1H3
• InChIKey: WBCAYTSLGITRLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 2-methyl-4-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]-1,3-thiazole
• Synonyms: 2-{1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-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): 0.3637427
• LogD (pH = 7.4): 2.129721
• Log P: 2.696649
• Molar Refractivity: 133.2092 cm^3
• Polarizability: 41.23914 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: 1.96
• LOG S: -2.51
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3