2-(5-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase ID: 468526
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(oc(cc1)CN1CC(c2nnc[nH]2)CCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C19H19N5O/c20-10-14-4-1-2-6-17(14)18-8-7-16(25-18)12-24-9-3-5-15(11-24)19-21-13-22-23-19/h1-2,4,6-8,13,15H,3,5,9,11-12H2,(H,21,22,23)
• InChIKey: VWNLRVYZTGFNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC Traditional name: 2-(5-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• Synonyms: 2-(5-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-furyl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.412661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.207121
• LogD (pH = 7.4): 0.45335174
• Log P: 1.4631325
• Molar Refractivity: 96.9808 cm^3
• Polarizability: 37.27821 Å^3
• Polar Surface Area: 81.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -2.36
• Polar Surface Area: 81.74 Å^2
• Rotatable Bonds: 4