5-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 319333
• Molecular Formular: C14H20N6OS
• Molecular Mass: 320.4132
• Monoisotopic Mass: 320.14193029
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C14H20N6OS/c1-18-6-7-20-11(10-18)9-12(17-20)13(21)15-4-8-22-14-16-3-5-19(14)2/h3,5,9H,4,6-8,10H2,1-2H3,(H,15,21)
• InChIKey: UWVAHVCXEXNFFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15515572
• LogD (pH = 7.4): 0.49674132
• Log P: 0.5108541
• Molar Refractivity: 99.3916 cm^3
• Polarizability: 33.009747 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -3.08
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5