1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 707738
• Molecular Formular: C17H24N8O
• Molecular Mass: 356.42546
• Monoisotopic Mass: 356.20730743
• SMILES: c1(n(c(nn1)C1CN(Cc2nc(no2)CC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCc1noc(n1)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H24N8O/c1-3-14-19-16(26-22-14)12-24-8-4-6-13(10-24)17-21-20-15(23(17)2)11-25-9-5-7-18-25/h5,7,9,13H,3-4,6,8,10-12H2,1-2H3
• InChIKey: VHQGCOHMGSXQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.68613976
• LogD (pH = 7.4): 0.70227104
• Log P: 0.8578953
• Molar Refractivity: 110.7887 cm^3
• Polarizability: 36.31663 Å^3
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.77
• LOG S: -1.45
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 6