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

• ChemBase ID: 862849
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: c1(nc(cs1)CNC(=O)C(n1nccc1)CC)N1CCOCC1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C15H21N5O2S/c1-2-13(20-5-3-4-17-20)14(21)16-10-12-11-23-15(18-12)19-6-8-22-9-7-19/h3-5,11,13H,2,6-10H2,1H3,(H,16,21)
• InChIKey: GJLCVSUZBYRSMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.019455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4251788
• LogD (pH = 7.4): 1.4256338
• Log P: 1.4256405
• Molar Refractivity: 99.058 cm^3
• Polarizability: 33.45626 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.65
• LOG S: -2.4
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6