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

• ChemBase ID: 340222
• Molecular Formular: C20H24N8
• Molecular Mass: 376.45816
• Monoisotopic Mass: 376.21239281
• SMILES: n1(c(nnc1C1CCN(c2nccc(C#N)c2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C20H24N8/c1-3-28-19(14-27-11-8-22-15(27)2)24-25-20(28)17-5-9-26(10-6-17)18-12-16(13-21)4-7-23-18/h4,7-8,11-12,17H,3,5-6,9-10,14H2,1-2H3
• InChIKey: ACBNTFXCFVWJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-4-carbonitrile
• Synonyms: 2-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.22840212
• LogD (pH = 7.4): 1.0120963
• Log P: 1.2344105
• Molar Refractivity: 109.6498 cm^3
• Polarizability: 39.87885 Å^3
• Polar Surface Area: 88.45 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: 0.78
• LOG S: -2.88
• Polar Surface Area: 88.45 Å^2
• Rotatable Bonds: 5