1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 727390
• Molecular Formular: C16H20ClN7O
• Molecular Mass: 361.8293
• Monoisotopic Mass: 361.14178598
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCCC(C1)c1nnc[nH]1)Cl)C
• InChI: InChI=1S/C16H20ClN7O/c1-10-6-13(22-25-10)14-12(15(17)23(2)21-14)8-24-5-3-4-11(7-24)16-18-9-19-20-16/h6,9,11H,3-5,7-8H2,1-2H3,(H,18,19,20)
• InChIKey: LVCDXKVCTFMDDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.714208
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1607219
• LogD (pH = 7.4): 0.5532827
• Log P: 1.1143434
• Molar Refractivity: 108.5478 cm^3
• Polarizability: 36.84883 Å^3
• Polar Surface Area: 88.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.28
• LOG S: -2.38
• Polar Surface Area: 88.66 Å^2
• Rotatable Bonds: 4