6-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-propylpyridine-3-carboxamide

• ChemBase ID: 354718
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1(c(nn(c1=O)C)C1CN(c2ncc(C(=O)NCCC)cc2)CCC1)CC
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H28N6O2/c1-4-10-20-18(26)14-8-9-16(21-12-14)24-11-6-7-15(13-24)17-22-23(3)19(27)25(17)5-2/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,20,26)
• InChIKey: DNSJZUBAXBZARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-propylpyridine-3-carboxamide
• IUPAC Traditional name: 6-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-propylpyridine-3-carboxamide
• Synonyms: 6-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-propylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615061
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0199842
• LogD (pH = 7.4): 2.107145
• Log P: 2.108387
• Molar Refractivity: 105.1827 cm^3
• Polarizability: 38.989716 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -3.49
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6