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

• ChemBase ID: 402554
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: n1c(onc1CC(C)C)C(NC(=O)CCc1n[nH]c(c1C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)CCc1n[nH]c(c1C)C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-9(2)8-14-18-16(23-21-14)12(5)17-15(22)7-6-13-10(3)11(4)19-20-13/h9,12H,6-8H2,1-5H3,(H,17,22)(H,19,20)
• InChIKey: HATNGYKMWGJVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.439818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5023699
• LogD (pH = 7.4): 2.5026023
• Log P: 2.502609
• Molar Refractivity: 89.5905 cm^3
• Polarizability: 33.10665 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -2.84
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7