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

• ChemBase ID: 560952
• Molecular Formular: C13H18N4OS
• Molecular Mass: 278.37322
• Monoisotopic Mass: 278.12013222
• SMILES: n1(C(C(=O)NCc2nc(cs2)CC)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C13H18N4OS/c1-3-10-9-19-12(16-10)8-14-13(18)11(4-2)17-7-5-6-15-17/h5-7,9,11H,3-4,8H2,1-2H3,(H,14,18)
• InChIKey: QTLLKWLMCQESCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.691708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.675218
• LogD (pH = 7.4): 1.6754428
• Log P: 1.6754476
• Molar Refractivity: 85.1492 cm^3
• Polarizability: 28.55132 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.14
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6