3-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 639255
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2ncnn2CC)CCC1)c1ccccc1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H23N7O/c1-2-24-16(19-13-20-24)12-23-10-6-7-14(11-23)17-21-22-18(26)25(17)15-8-4-3-5-9-15/h3-5,8-9,13-14H,2,6-7,10-12H2,1H3,(H,22,26)
• InChIKey: KNBCNHWSCTVLKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.63022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2424408
• LogD (pH = 7.4): 1.8406012
• Log P: 1.8600973
• Molar Refractivity: 110.1779 cm^3
• Polarizability: 37.320164 Å^3
• Polar Surface Area: 78.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.63
• LOG S: -2.31
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 5