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

• ChemBase ID: 342328
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: n1c(noc1CN(C(=O)CCc1c([nH]nc1C)C)C)c1ncccc1
• Canonical SMILES: CN(C(=O)CCc1c(C)n[nH]c1C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H20N6O2/c1-11-13(12(2)21-20-11)7-8-16(24)23(3)10-15-19-17(22-25-15)14-6-4-5-9-18-14/h4-6,9H,7-8,10H2,1-3H3,(H,20,21)
• InChIKey: FDKDWUXNNIFALF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6010878
• LogD (pH = 7.4): 1.6044717
• Log P: 1.604515
• Molar Refractivity: 104.4487 cm^3
• Polarizability: 35.196236 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.21
• LOG S: -2.71
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6