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

• ChemBase ID: 845696
• Molecular Formular: C18H24N8
• Molecular Mass: 352.43676
• Monoisotopic Mass: 352.21239281
• SMILES: c1(n(c(nn1)C1CCN(Cc2ccncc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccncc1)Cn1cncn1
• InChI: InChI=1S/C18H24N8/c1-2-26-17(12-25-14-20-13-21-25)22-23-18(26)16-5-9-24(10-6-16)11-15-3-7-19-8-4-15/h3-4,7-8,13-14,16H,2,5-6,9-12H2,1H3
• InChIKey: AYQFCOOUIJXUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.571499
• LogD (pH = 7.4): -0.7960762
• Log P: 0.13027938
• Molar Refractivity: 113.5141 cm^3
• Polarizability: 37.616257 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.23
• LOG S: -0.57
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6