2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 573814
• Molecular Formular: C13H18N6O2S
• Molecular Mass: 322.38602
• Monoisotopic Mass: 322.12119485
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(cs2)C(=O)N)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C13H18N6O2S/c1-2-19-11(16-17-12(19)21)8-3-5-18(6-4-8)13-15-9(7-22-13)10(14)20/h7-8H,2-6H2,1H3,(H2,14,20)(H,17,21)
• InChIKey: WRPIMDHTDZUPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509593
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9778999
• LogD (pH = 7.4): 0.9775932
• Log P: 0.97790504
• Molar Refractivity: 82.4238 cm^3
• Polarizability: 30.435555 Å^3
• Polar Surface Area: 103.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.15
• LOG S: -1.02
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 4