3-[1-(2-aminopyridine-4-carbonyl)piperidin-4-yl]-4-benzyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 746290
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2cc(ncc2)N)CC1)C)Cc1ccccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C21H24N6O2/c1-25-21(29)27(14-15-5-3-2-4-6-15)19(24-25)16-8-11-26(12-9-16)20(28)17-7-10-23-18(22)13-17/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,22,23)
• InChIKey: DRMKIZITEIEQCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-aminopyridine-4-carbonyl)piperidin-4-yl]-4-benzyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(2-aminopyridine-4-carbonyl)piperidin-4-yl]-4-benzyl-2-methyl-1,2,4-triazol-3-one
• Synonyms: 5-[1-(2-aminoisonicotinoyl)piperidin-4-yl]-4-benzyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.605881
• LogD (pH = 7.4): 1.7257379
• Log P: 1.7275206
• Molar Refractivity: 111.0966 cm^3
• Polarizability: 41.201664 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: -0.59
• LOG S: -2.87
• Polar Surface Area: 99.04 Å^2
• Rotatable Bonds: 4