5-{[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase ID: 572609
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: n1(c(nn(c1=O)Cc1oc(C(=O)NC)cc1)C1CNCCC1)CC
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1nc(n(c1=O)CC)C1CCCNC1
• InChI: InChI=1S/C16H23N5O3/c1-3-20-14(11-5-4-8-18-9-11)19-21(16(20)23)10-12-6-7-13(24-12)15(22)17-2/h6-7,11,18H,3-5,8-10H2,1-2H3,(H,17,22)
• InChIKey: LWRHXKRYNMKYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-{[4-ethyl-5-oxo-3-(piperidin-3-yl)-1,2,4-triazol-1-yl]methyl}-N-methylfuran-2-carboxamide
• Synonyms: 5-[(4-ethyl-5-oxo-3-piperidin-3-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl]-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.799671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.852792
• LogD (pH = 7.4): -1.6016222
• Log P: 0.28282425
• Molar Refractivity: 88.8413 cm^3
• Polarizability: 33.501846 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.56
• LOG S: -1.61
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5