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

• ChemBase ID: 568772
• Molecular Formular: C19H27N7
• Molecular Mass: 353.46458
• Monoisotopic Mass: 353.2327939
• SMILES: n1(c(nnc1C1CCN(c2c(C#N)ccc(n2)C)CC1)CN(C)C)CC
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)c1nnc(n1CC)CN(C)C)C
• InChI: InChI=1S/C19H27N7/c1-5-26-17(13-24(3)4)22-23-19(26)15-8-10-25(11-9-15)18-16(12-20)7-6-14(2)21-18/h6-7,15H,5,8-11,13H2,1-4H3
• InChIKey: DICHUTUZNWXNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-6-methylpyridine-3-carbonitrile
• Synonyms: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-6-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.25261164
• LogD (pH = 7.4): 1.2954541
• Log P: 1.3544337
• Molar Refractivity: 105.8792 cm^3
• Polarizability: 38.75002 Å^3
• Polar Surface Area: 73.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.71
• LOG S: -2.5
• Polar Surface Area: 73.87 Å^2
• Rotatable Bonds: 5