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

• ChemBase ID: 864244
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c12n(nc(c1)CNC(=O)c1sc(nc1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: Cc1ncc(s1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H25N5OS/c1-13-19-11-17(25-13)18(24)20-10-14-9-16-12-22(7-8-23(16)21-14)15-5-3-2-4-6-15/h9,11,15H,2-8,10,12H2,1H3,(H,20,24)
• InChIKey: VDWCFPAJXTZWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.948277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5090526
• LogD (pH = 7.4): 1.2000437
• Log P: 1.6848077
• Molar Refractivity: 109.9255 cm^3
• Polarizability: 37.54186 Å^3
• Polar Surface Area: 63.05 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -3.02
• Polar Surface Area: 63.05 Å^2