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

• ChemBase ID: 593053
• Molecular Formular: C19H18N6S
• Molecular Mass: 362.45142
• Monoisotopic Mass: 362.13136561
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(ncs2)c2ccccc2)ccn1
• Canonical SMILES: c1ccc(cc1)c1ncsc1Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H18N6S/c1-2-4-14(5-3-1)18-17(26-13-22-18)12-24-8-7-21-19(24)16-10-15-11-20-6-9-25(15)23-16/h1-5,7-8,10,13,20H,6,9,11-12H2
• InChIKey: WODQIYCDWLFOQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-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: 4-phenyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,3-thiazole
• Synonyms: 2-{1-[(4-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): 0.3985315
• LogD (pH = 7.4): 2.204416
• Log P: 2.7725384
• Molar Refractivity: 123.0683 cm^3
• Polarizability: 40.548824 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: 1.09
• LOG S: -1.77
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4