2-[4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase ID: 651166
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1(c(nn(c1=O)C)C1CCN(c2cc(C(=O)N)ccn2)CC1)c1ccccc1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H22N6O2/c1-24-20(28)26(16-5-3-2-4-6-16)19(23-24)14-8-11-25(12-9-14)17-13-15(18(21)27)7-10-22-17/h2-7,10,13-14H,8-9,11-12H2,1H3,(H2,21,27)
• InChIKey: NATUFSKAEJWAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carboxamide
• Synonyms: 2-[4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.856325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0832381
• LogD (pH = 7.4): 2.1497018
• Log P: 2.1506236
• Molar Refractivity: 106.1964 cm^3
• Polarizability: 39.34998 Å^3
• Polar Surface Area: 95.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -3.22
• Polar Surface Area: 99.04 Å^2
• Rotatable Bonds: 4