2-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]acetamide

• ChemBase ID: 828288
• Molecular Formular: C13H18N4OS
• Molecular Mass: 278.37322
• Monoisotopic Mass: 278.12013222
• SMILES: n1c(CC(=O)NC(CCn2nccc2)C)csc1C
• Canonical SMILES: CC(NC(=O)Cc1csc(n1)C)CCn1cccn1
• InChI: InChI=1S/C13H18N4OS/c1-10(4-7-17-6-3-5-14-17)15-13(18)8-12-9-19-11(2)16-12/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,15,18)
• InChIKey: TZIKLHYTLDDNBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]acetamide
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-N-[4-(pyrazol-1-yl)butan-2-yl]acetamide
• Synonyms: N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.56
• LOG S: -1.71
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 85.6382 cm^3
• Polarizability: 28.552164 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.98661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9000572
• LogD (pH = 7.4): 0.90153223
• Log P: 0.90155107