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

• ChemBase ID: 575512
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(c2nc(on2)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)c1noc(n1)C)C
• InChI: InChI=1S/C16H25N5O/c1-5-21-12(3)15(11(2)18-21)10-20-8-6-14(7-9-20)16-17-13(4)22-19-16/h14H,5-10H2,1-4H3
• InChIKey: YLXVOKAAUDOAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 32.504574 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8255796
• LogD (pH = 7.4): 0.95721513
• Log P: 1.7134297
• Molar Refractivity: 99.4713 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 1.2
• LOG S: -1.43