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

• ChemBase ID: 817734
• Molecular Formular: C15H18N6S
• Molecular Mass: 314.40862
• Monoisotopic Mass: 314.13136561
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H18N6S/c1-11-14(22-10-18-11)2-5-20-6-4-17-15(20)13-8-12-9-16-3-7-21(12)19-13/h4,6,8,10,16H,2-3,5,7,9H2,1H3
• InChIKey: JHUZEXQKYBWPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,3-thiazole
• IUPAC Traditional name: 4-methyl-5-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]-1,3-thiazole
• Synonyms: 2-{1-[2-(4-methyl-1,3-thiazol-5-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): -1.2234538
• LogD (pH = 7.4): 0.59118354
• Log P: 1.1594942
• Molar Refractivity: 107.761 cm^3
• Polarizability: 33.122066 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: -0.73
• LOG S: -1.17
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4