2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 637748
• Molecular Formular: C17H29N5O3
• Molecular Mass: 351.44386
• Monoisotopic Mass: 351.22703981
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC(=O)NCC1OCCC1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CC(=O)NCC1CCCO1
• InChI: InChI=1S/C17H29N5O3/c1-2-21-15(10-13-5-7-18-8-6-13)20-22(17(21)24)12-16(23)19-11-14-4-3-9-25-14/h13-14,18H,2-12H2,1H3,(H,19,23)
• InChIKey: HEHPOROHEOSUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.211076
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3817763
• LogD (pH = 7.4): -2.9247835
• Log P: -0.15021317
• Molar Refractivity: 93.7725 cm^3
• Polarizability: 36.406574 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -2.39
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 7