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

• ChemBase ID: 761962
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(cc(nn1C)C1=CCCN(C1)Cc1nc(on1)C)NC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)Nc1cc(nn1C)C1=CCCN(C1)Cc1noc(n1)C
• InChI: InChI=1S/C17H24N6O2/c1-11(2)17(24)19-16-8-14(20-22(16)4)13-6-5-7-23(9-13)10-15-18-12(3)25-21-15/h6,8,11H,5,7,9-10H2,1-4H3,(H,19,24)
• InChIKey: SWNMRMDHPMOPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.419494
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5887333
• LogD (pH = 7.4): 1.9300133
• Log P: 1.9366788
• Molar Refractivity: 108.4989 cm^3
• Polarizability: 35.64153 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -2.47