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

• ChemBase ID: 719023
• Molecular Formular: C18H29N7O
• Molecular Mass: 359.46916
• Monoisotopic Mass: 359.24335858
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCC(C)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCC(C)C)Cn1cncn1
• InChI: InChI=1S/C18H29N7O/c1-4-25-16(11-24-13-19-12-20-24)21-22-18(25)15-7-9-23(10-8-15)17(26)6-5-14(2)3/h12-15H,4-11H2,1-3H3
• InChIKey: VLFLASLUOBDHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.726699
• LogD (pH = 7.4): 0.7270607
• Log P: 0.7270653
• Molar Refractivity: 113.7071 cm^3
• Polarizability: 37.91174 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -2.83
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 7