1-{2-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 553289
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c1(n(nc(n1)Cn1ncnc1)Cc1ccccc1)C1N(C(=O)C)CCCC1
• Canonical SMILES: CC(=O)N1CCCCC1c1nc(nn1Cc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C19H23N7O/c1-15(27)25-10-6-5-9-17(25)19-22-18(12-24-14-20-13-21-24)23-26(19)11-16-7-3-2-4-8-16/h2-4,7-8,13-14,17H,5-6,9-12H2,1H3
• InChIKey: VNOOYPSTGDTUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• Synonyms: 1-acetyl-2-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5633117
• LogD (pH = 7.4): 1.5635289
• Log P: 1.5635318
• Molar Refractivity: 124.9771 cm^3
• Polarizability: 38.276356 Å^3
• Polar Surface Area: 81.73 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: 0.62
• LOG S: -2.39
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5