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

• ChemBase ID: 433774
• Molecular Formular: C18H25N7
• Molecular Mass: 339.438
• Monoisotopic Mass: 339.21714384
• SMILES: n1(c(nnc1C1CCN(c2nccc(C#N)c2)CC1)CN(C)C)CC
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C18H25N7/c1-4-25-17(13-23(2)3)21-22-18(25)15-6-9-24(10-7-15)16-11-14(12-19)5-8-20-16/h5,8,11,15H,4,6-7,9-10,13H2,1-3H3
• InChIKey: IJBBPHBTDDNWIF-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)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-4-carbonitrile
• Synonyms: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.12592573
• LogD (pH = 7.4): 1.1641432
• Log P: 1.2230635
• Molar Refractivity: 101.2877 cm^3
• Polarizability: 36.984077 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: 0.97
• LOG S: -1.76
• Polar Surface Area: 73.87 Å^2
• Rotatable Bonds: 5