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

• ChemBase ID: 346308
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC(=O)NCc1ccccc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C19H27N5O2/c1-2-23-17(12-15-8-10-20-11-9-15)22-24(19(23)26)14-18(25)21-13-16-6-4-3-5-7-16/h3-7,15,20H,2,8-14H2,1H3,(H,21,25)
• InChIKey: YVRVXSPJDHCEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0758922
• LogD (pH = 7.4): -1.6188995
• Log P: 1.1556709
• Molar Refractivity: 100.1304 cm^3
• Polarizability: 38.621723 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -3.32
• Polar Surface Area: 80.95 Å^2
• Rotatable Bonds: 7