5-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 510922
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(nc(on1)CN1CC=C(c2cn(nc2)C(C)(C)C)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C17H24N6O2/c1-17(2,3)23-10-13(9-19-23)12-5-7-22(8-6-12)11-14-20-15(21-25-14)16(24)18-4/h5,9-10H,6-8,11H2,1-4H3,(H,18,24)
• InChIKey: NXQQRILOFCBSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-{[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.636035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71125966
• LogD (pH = 7.4): 1.1634357
• Log P: 1.1737094
• Molar Refractivity: 108.3704 cm^3
• Polarizability: 35.530624 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -2.68
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5