6-[4-(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: 415121
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1(c(=O)n(nc1C1CCN(c2ncc(C(=O)NCCC)cc2)CC1)C)CC
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)N1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H28N6O2/c1-4-10-20-18(26)15-6-7-16(21-13-15)24-11-8-14(9-12-24)17-22-23(3)19(27)25(17)5-2/h6-7,13-14H,4-5,8-12H2,1-3H3,(H,20,26)
• InChIKey: OUUBRPWJMLNSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(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-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-propylpyridine-3-carboxamide
• Synonyms: 6-[4-(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: 14.616334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8628708
• LogD (pH = 7.4): 1.9512188
• Log P: 1.9524795
• Molar Refractivity: 105.3367 cm^3
• Polarizability: 38.989735 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: 0.28
• LOG S: -3.46
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6