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

• ChemBase ID: 384393
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c1(nc(on1)CN1CC=C(c2cn(nc2)c2nccc(c2)C)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCC(=CC1)c1cnn(c1)c1nccc(c1)C
• InChI: InChI=1S/C19H21N7O2/c1-13-3-6-21-16(9-13)26-11-15(10-22-26)14-4-7-25(8-5-14)12-17-23-18(24-28-17)19(27)20-2/h3-4,6,9-11H,5,7-8,12H2,1-2H3,(H,20,27)
• InChIKey: HSGMBRNFFCNVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.636035
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3561682
• LogD (pH = 7.4): 1.7927886
• Log P: 1.802481
• Molar Refractivity: 107.2209 cm^3
• Polarizability: 38.71172 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.38
• LOG S: -3.15
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 5