N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 570948
• Molecular Formular: C11H14N6O2S
• Molecular Mass: 294.33286
• Monoisotopic Mass: 294.08989472
• SMILES: c1(nc(cs1)CNC(=O)c1[nH]nnc1)N1CCOCC1
• Canonical SMILES: O=C(c1cnn[nH]1)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C11H14N6O2S/c18-10(9-6-13-16-15-9)12-5-8-7-20-11(14-8)17-1-3-19-4-2-17/h6-7H,1-5H2,(H,12,18)(H,13,15,16)
• InChIKey: XIFSVPNQCDNYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1558313
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.15530536
• LogD (pH = 7.4): -1.1838791
• Log P: -0.07059735
• Molar Refractivity: 74.2302 cm^3
• Polarizability: 26.969057 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.5
• LOG S: -1.37
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 4