3-({1-methyl-1H-pyrazolo[1,5-a]imidazol-7-yl}formamido)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 553370
• Molecular Formular: C13H14N6O2S
• Molecular Mass: 318.35426
• Monoisotopic Mass: 318.08989472
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C13H14N6O2S/c1-18-5-6-19-12(18)9(8-16-19)11(21)14-3-2-10(20)17-13-15-4-7-22-13/h4-8H,2-3H2,1H3,(H,14,21)(H,15,17,20)
• InChIKey: LXDRHJMLHALPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-methyl-1H-pyrazolo[1,5-a]imidazol-7-yl}formamido)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-({1-methylpyrazolo[1,5-a]imidazol-7-yl}formamido)-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 1-methyl-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 29.840137 Å^3
• Polar Surface Area: 93.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.76741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6519953
• LogD (pH = 7.4): 0.6518218
• Log P: 0.6519988
• Molar Refractivity: 92.3694 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 93.32 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -1.89