2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 568992
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1(c(=O)n(nc1CC1CCN(c2c(c(cc(n2)C)C)C#N)CC1)C)CC
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)Cc1nn(c(=O)n1CC)C)C
• InChI: InChI=1S/C19H26N6O/c1-5-25-17(22-23(4)19(25)26)11-15-6-8-24(9-7-15)18-16(12-20)13(2)10-14(3)21-18/h10,15H,5-9,11H2,1-4H3
• InChIKey: CWKLNQJDWFMNJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-{4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6422005
• LogD (pH = 7.4): 2.687709
• Log P: 2.688322
• Molar Refractivity: 102.0184 cm^3
• Polarizability: 37.815693 Å^3
• Polar Surface Area: 75.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.9
• LOG S: -2.82
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 4